Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.9-3.8 1789=86, 2.1/1928=72, 1783/3.0=64, 2.1/1936=59...(24) Violated in 2 structures by 0.01 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.6=100 HA LEU 62 - H GLU 67 far 0 60 0 - 5.8-6.5 HA GLU 81 - H GLU 67 far 0 76 0 - 7.0-10.0 HA LYS 80 - H GLU 67 far 0 83 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.90: H ARG 44 + H ALA 43 OK 90 92 100 98 2.2-2.8 716/2.9=60, 123=53, 160/129=32, 579/4.7=29...(17) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.9 124=91, 4.6/710=40, 4.6/708=38, 125/127=37...(19) H LEU 62 - H GLU 54 far 0 81 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 99 99 100 100 2.2-2.8 121=91, 1654/3.5=56, 129/128=30, 4.7/579=25...(17) H ALA 42 + H ARG 44 OK 71 97 80 92 4.0-4.6 579=50, 3.6/128=42, 4.7/121=31, 3.0/720=23...(9) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 100 2.5-2.9 122=78, 715/4.6=37, 160/130=36, 708/4.6=33...(20) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-2.8 126=98, 665/685=52, 664/684=47, 667/687=45...(16) Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + H ARG 46 OK 100 100 100 100 2.3-2.8 125=86, 685/665=48, 684/664=43, 687/667=41...(16) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ARG 46 OK 91 92 100 99 3.8-4.4 2.9/663=58, 4.6/126=55, 3.5/1653=36, 3.6/1576=35...(17) Violated in 1 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.92: HA GLU 41 + H ARG 44 OK 92 99 100 93 3.0-3.8 130/124=44, 3.6/579=42, 129/121=39, 52/647=34...(8) HA LEU 87 - H ARG 44 far 0 78 0 - 8.8-12.1 HA ALA 95 - H GLU 54 far 0 53 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.6-4.2 160/121=69, 5.0/698=56, 5.3/740=43, 6.9=30...(8) Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.72: HA GLU 41 + H LEU 45 OK 72 100 88 82 3.7-5.7 160/124=63, 650/7.0=21, 5.4/680=21, 129/7.9=15 HA LEU 87 - H LEU 45 far 0 65 0 - 8.8-11.9 Violated in 7 structures by 0.18 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 2.7-4.0 4.5=84, 2.4/674=81, 2.4/675=80, 101/3.0=75...(14) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.4-2.7 136=91, 742/674=42, 743/675=39, 322/131=32...(13) Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.96: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 79 80 100 98 3.7-4.7 3.6/121=56, 3.0/579=54, 5.0/716=38, 1579=35...(14) HA LEU 96 - H GLU 54 far 0 95 0 - 5.9-7.0 HA LEU 68 - H ARG 44 far 0 72 0 - 6.1-8.9 HA3 GLY 39 - H ARG 44 far 0 78 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.4-2.7 138=96, 762/3.2=49, 763/747=42, 759/1958=30...(13) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.4-2.7 132=99, 674/742=45, 675/743=42, 676/745=34...(13) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.2-3.3 2.4/742=82, 322=80, 2.4/743=76, 101/3.6=73...(12) Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H CYS 49 OK 98 100 100 98 2.4-2.7 135=77, 3.2/762=44, 747/763=37, 1958/759=27...(13) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.4 141=100, 3.0/756=34, 773/760=31, 770/3.6=30...(12) Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 143=94, 796/3.0=83, 781/772=53, 4.6/775=50...(14) Violated in 20 structures by 0.46 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.1-2.4 139=98, 756/3.0=34, 760/773=31, 3.6/770=29...(12) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 50 + H HIS 51 OK 97 97 100 100 2.5-3.7 75=92, 81/796=71, 2.5/781=57, 2.2/76=47...(12) HD2 HIS 51 + H HIS 51 OK 61 100 63 97 3.2-5.2 320=71, 4.0/784=50, 4.0/782=49, 69/5.9=25...(9) QE PHE 92 - H HIS 51 far 0 92 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.5-4.6 140=100, 3.0/796=84, 772/781=55, 775/4.6=52...(14) HE22 GLN 64 - H HIS 51 far 0 78 0 - 7.2-11.1 QD PHE 92 - H HIS 51 far 0 71 0 - 7.4-8.4 Violated in 20 structures by 0.38 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.2-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.3-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.9-4.2 2.1/791=90, 62=81, 41/3.0=76, 246/1727=53...(17) Violated in 4 structures by 0.01 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.0-3.5 4.6=85, 41/2073=83, 2088/2093=55, 62/4.6=51...(13) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.95: HA HIS 51 + H TYR 52 OK 95 100 100 95 2.2-2.3 3.6=70, 3.0/790=39, 1718/1727=34, 3.0/2054=32...(8) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 1.9-4.7 69/3.0=74, 4.0/790=67, 4.8/151=63, 4.0/2054=60...(11) QD PHE 50 + H TYR 52 OK 92 92 100 100 4.0-4.9 278/1727=74, 75/4.6=55, ~72=53, 5.9/151=46...(14) QE PHE 92 - H TYR 52 far 0 97 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.4-2.9 154=96, 1707/2.9=66, 4.0/812=38, 813/3.6=37...(12) Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.4-2.9 153=100, 2.9/1707=67, 812/4.0=39, 3.6/813=38...(12) Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 96 100 100 96 3.5-3.6 3.6=61, 2.1/1707=50, 3.0/153=35, 2114/818=23...(11) HB THR 56 + H THR 56 OK 94 97 100 96 2.3-3.6 110/3.0=57, 2.1/818=44, 2119=44, ~704=21...(11) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.95: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 54 60 100 90 3.3-3.7 3.0/810=33, 3905=30, 721/4.7=26, 5.5/808=21...(11) HB THR 56 - H ALA 55 far 0 63 0 - 4.5-6.4 HA THR 56 - H ALA 55 far 0 98 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.92: HA2 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + H GLY 57 OK 99 100 100 99 4.6-4.9 3.0/2185=63, 4.4/825=51, 5.7/826=45, 3.2/822=42...(9) H GLU 53 + H GLY 57 OK 95 98 100 96 4.1-5.1 2093/823=45, 6.0/2185=34, 2120/4.3=31, 6.6/400=29...(11) Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.72: HA GLU 41 + H ARG 44 OK 72 79 100 92 3.0-3.8 3.6/579=44, 130/124=40, 129/121=38, 52/54=35...(8) HA LEU 87 - H ARG 44 far 0 60 0 - 8.8-12.1 HA ALA 95 - H GLU 54 far 0 76 0 - 9.1-10.6 Violated in 1 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.6-4.9 877/2.9=82, 173/162=69, 883/838=59, 884/839=58...(13) H GLN 64 - H GLN 59 far 0 100 0 - 8.0-8.5 Violated in 8 structures by 0.04 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.97: H ALA 61 + H GLN 59 OK 97 98 100 99 3.8-4.5 172/4.6=53, 872/3.6=51, 173/161=48, 2213/837=39...(16) H ARG 123 - H GLN 59 far 0 99 0 - 8.7-10.4 Violated in 12 structures by 0.08 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.9-3.7 165=98, 829/835=77, 1.7/164=77, 4.0/837=76...(17) H GLY 57 - H GLN 59 far 2 97 3 - 5.4-6.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.5-8.9 H LEU 122 - H GLN 59 far 0 87 0 - 8.9-10.1 Violated in 1 structures by 0.01 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.1-4.1 1.7/165=88, 3.5/835=79, 4.0/837=78, 867/2.9=66...(18) QD PHE 92 - H GLN 59 far 0 99 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.9-3.7 163=78, 835/829=70, 837/4.0=68, 164/1.7=66...(17) H ALA 116 - HE21 GLN 59 far 5 97 5 - 4.9-6.2 Violated in 1 structures by 0.03 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 59 far 0 71 0 - 8.0-9.8 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.1-4.1 165/1.7=82, 164=82, 835/3.5=73, 837/4.0=72...(18) H ALA 116 + HE22 GLN 59 OK 94 97 98 100 4.5-5.2 2.9/856=75, ~850=52, ~1658=47, 978/857=40...(15) Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.92: HA2 GLY 57 + H GLN 59 OK 92 92 100 100 4.2-4.6 1.8/831=88, 3.7/832=67, 3.7/834=63, 5.6/836=43...(7) Violated in 3 structures by 0.01 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.9-4.3 175=93, 177/172=76, 877/3.6=63, 882/1671=60...(15) H GLN 64 - H GLU 60 far 0 78 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 100 2.5-2.8 174=87, 891/2250=37, 2252/862=36, 2.9/1671=35...(13) Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.6-2.9 177=100, 882/2.9=55, 176/178=47, 175/172=35...(19) H GLN 64 - H ALA 61 far 0 100 0 - 4.9-5.2 H LEU 93 - H ALA 61 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.5-2.8 172=99, 2250/891=42, 1671/2.9=39, 862/4.2=37...(14) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.9-4.3 171=77, 172/177=72, 3.6/877=61, 1671/882=60...(15) H CYS 69 - H LEU 62 far 0 100 0 - 9.9-10.9 Violated in 8 structures by 0.04 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.4-2.6 179=51, 178/177=45, 899/883=43, 901/885=39...(16) H THR 56 - H LEU 62 far 0 92 0 - 8.1-9.3 H HIS 51 - H LEU 62 far 0 99 0 - 8.4-10.0 H ALA 117 - H LEU 62 far 0 60 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.6-2.9 173=84, 2.9/882=49, 178/176=42, 172/175=31...(19) Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.84: H ALA 61 + H ALA 63 OK 84 99 95 89 3.9-4.2 177/176=51, 3.6/389=42, 2213/897=20, 8.4/900=14...(10) Violated in 20 structures by 0.79 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 2 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 99 100 100 99 2.4-2.6 176=72, 177/178=35, 883/899=34, 885/901=30...(16) H GLN 64 + H ALA 63 OK 95 99 100 96 2.5-2.9 180=69, 911/900=43, 201/202=18, 907/895=18...(18) Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.96: H ALA 63 + H GLN 64 OK 96 99 100 97 2.5-2.9 900/911=54, 179=48, 202/201=28, 895/907=24...(18) H HIS 51 - H GLN 64 far 0 97 0 - 7.3-9.4 H THR 56 - H GLN 64 far 0 83 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 100 2.4-2.7 201=75, 1698/1697=40, 2348/910=39, 931/909=35...(19) H ARG 66 - H GLN 64 poor 13 65 20 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.22: HB THR 56 + HE22 GLN 64 OK 22 97 23 98 4.4-8.0 2.1/1770=72, ~1772=61, 2105/923=50, ~919=50...(7) HA THR 56 - HE22 GLN 64 far 0 65 0 - 6.0-9.1 HA ALA 55 - HE22 GLN 64 far 0 100 0 - 9.9-13.4 Violated in 20 structures by 2.45 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 3 assignments used, quality = 0.70: HA ALA 61 + HE21 GLN 64 OK 62 63 100 99 3.0-4.5 2349/3.5=59, 2329/912=54, 2330/4.6=42, 6.0/916=31...(12) HB THR 56 + HE21 GLN 64 OK 22 100 23 100 3.7-6.9 184/1.7=76, 2.1/919=70, 2105/914=56, ~1770=53...(9) HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.7-12.1 Violated in 1 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + H LEU 62 OK 96 96 100 100 3.4-4.5 2.2/187=71, 147/888=65, 1852/3.0=59, 2395/887=54...(11) HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.0-7.5 H LEU 96 - H LEU 62 far 0 100 0 - 9.2-10.5 Violated in 1 structures by 0.02 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 3.6-4.9 158/882=80, 2.2/186=76, 166/888=67, 132=57...(14) HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.1-10.9 Violated in 4 structures by 0.04 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.7-4.4 2339/912=77, 908/3.5=74, 388/1.7=67, 2.9/396=63...(14) H LEU 62 + HE21 GLN 64 OK 37 97 40 95 4.9-6.6 879/912=45, 3.6/185=44, 1774/919=42, 5.8/917=34...(9) HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 7.0-11.0 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 8.2-11.1 Violated in 20 structures by 4.94 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 1 57 3 - 4.9-9.6 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 8.5-12.4 Violated in 20 structures by 3.29 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.5-2.9 225=99, 2341/275=48, 2622/271=31, 2626/272=30...(13) HZ2 TRP 72 - H GLN 71 far 0 93 0 - 7.1-10.4 QE PHE 47 - H GLN 71 far 0 87 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H CYS 69 + H ARG 70 OK 95 96 100 99 2.4-2.9 198=84, 986/4.3=37, 984/4.3=37, 200/97=26...(15) H LEU 65 - H ARG 70 far 0 63 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.94: H GLU 67 + H ARG 70 OK 94 99 100 94 4.2-4.9 3.0/196=65, 199/194=35, 2550/4.3=20, 956/7.4=19...(13) QE PHE 47 - H ARG 70 far 0 95 0 - 5.7-7.1 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 6.6-9.9 HH2 TRP 72 - H ARG 70 far 0 90 0 - 6.9-9.3 Violated in 20 structures by 0.28 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 67 + H ARG 70 OK 94 97 100 96 3.4-4.1 3.0/195=58, 2481/4.6=39, 2591/2597=33, 2596/2603=31...(9) Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.4-2.9 194=90, 4.3/986=41, 4.3/984=41, 97/200=27...(15) H LEU 73 - H CYS 69 far 0 89 0 - 5.7-6.9 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: H GLU 67 + H CYS 69 OK 96 99 100 97 3.4-4.3 963/959=54, 195/194=43, 956/5.2=28, 951/6.2=25...(14) QE PHE 47 + H CYS 69 OK 63 95 68 98 3.7-5.6 91=70, 2.2/200=60, 311/986=47, 312/984=35...(9) HZ2 TRP 72 - H CYS 69 far 0 89 0 - 6.1-10.5 HH2 TRP 72 - H CYS 69 far 0 90 0 - 6.4-9.4 Violated in 1 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.4-4.6 2.2/91=72, 96=70, 301/4.3=48, 97/194=42...(11) Violated in 1 structures by 0.02 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + H LEU 65 OK 100 100 100 100 2.4-2.7 181=83, 910/2348=46, 909/931=45, 1697/934=41...(19) H LEU 62 - H LEU 65 far 0 93 0 - 4.6-5.1 H LEU 93 - H LEU 65 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.9-4.4 180/201=78, 2.9/934=71, 3.6/203=65, 2311/2315=44...(13) H HIS 51 - H LEU 65 far 0 89 0 - 7.0-8.8 H GLU 90 - H LEU 65 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 100 3.1-3.6 2368/936=48, 2369/937=45, 3.6/202=44, 779/2315=40...(18) HA ARG 66 - H LEU 65 far 0 100 0 - 5.2-5.5 HA GLU 113 - H LEU 65 far 0 100 0 - 9.4-11.1 HD3 PRO 112 - H LEU 65 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 91 97 95 100 4.2-4.9 2.1/934=67, 3.6/201=60, 2.9/202=50, 2319/4.5=37...(19) HA PHE 50 - H LEU 65 far 0 60 0 - 6.7-8.1 HA TYR 52 - H LEU 65 far 0 97 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 100 4.2-5.1 3665=80, 2330/931=62, 2349/2352=60, 2329/2340=48...(12) HB THR 56 - H LEU 65 far 0 97 0 - 7.3-11.3 Violated in 9 structures by 0.10 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + H ARG 66 OK 99 100 100 99 4.0-4.5 3.6/2319=55, 181/4.5=55, 2389/4.6=28, 6.7/943=26...(20) H LEU 62 - H ARG 66 far 0 93 0 - 5.7-6.5 H LEU 93 - H ARG 66 far 0 100 0 - 9.2-10.3 Violated in 7 structures by 0.03 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.3-2.8 210=96, 952/941=53, 4.2/942=33, 954/943=24...(18) QE PHE 47 - H ARG 66 far 6 83 8 - 4.2-5.3 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.4-13.5 HH2 TRP 72 - H ARG 66 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.3-2.8 209=99, 941/952=54, 942/4.2=34, 943/954=25...(18) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 77 92 90 93 3.3-4.3 2368/946=32, 203/4.5=29, 2369/947=27, 4.0/948=25...(14) HA LYS 80 - H ARG 66 far 0 99 0 - 8.0-10.7 HA GLU 113 - H ARG 66 far 0 100 0 - 8.4-10.1 HD3 PRO 112 - H ARG 66 far 0 97 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 7.8-9.3 HA GLN 59 - H ARG 66 far 0 73 0 - 8.0-8.7 HA GLN 82 - H ARG 66 far 0 81 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 63 + H ARG 66 OK 97 100 100 97 3.7-4.1 2319=66, 3.6/208=41, 2422/940=27, 2421/2439=27...(12) HA GLN 64 + H ARG 66 OK 26 90 30 95 4.3-5.0 2.9/208=47, 214/209=29, 5.4/2319=25, 6.2/943=20...(18) HD2 PRO 112 - H ARG 66 far 0 60 0 - 9.0-10.2 HA TYR 52 - H ARG 66 far 0 100 0 - 10.0-10.7 Violated in 11 structures by 0.04 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.97: HA GLN 64 + H GLU 67 OK 90 99 100 92 3.0-3.9 2454/950=38, 2453/2468=35, 2466/951=34, 6.2/954=18...(13) HA ALA 63 + H GLU 67 OK 67 97 85 81 4.0-4.8 2319/210=42, 2422/949=23, 2421/2434=21, 2418/4.2=15...(10) HA ARG 74 - H GLU 67 far 0 83 0 - 8.8-11.1 HA PHE 50 - H GLU 67 far 0 60 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.84: H LEU 68 + H GLU 67 OK 84 85 100 99 2.3-2.7 963=80, 4.0/951=46, 2477/950=29, 2534/956=28...(16) H LEU 89 - H GLU 67 far 0 73 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.8 3.0=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.8-7.4 HA ARG 46 - H GLN 71 far 0 97 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.85: HA GLU 67 + H GLN 71 OK 85 89 98 98 4.3-5.1 2481=79, 196/4.6=47, 2591/273=37, 5.4/2516=37...(8) HA2 GLY 39 - H GLN 71 far 0 90 0 - 8.9-12.8 Violated in 20 structures by 0.44 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.94: H ARG 70 + H GLN 71 OK 92 95 100 97 2.5-2.9 3.3/276=50, 4.6=44, 196/220=28, 2607/285=27...(15) H LEU 73 + H GLN 71 OK 31 89 40 88 4.1-4.8 315/225=42, 751/275=31, 319/3.6=30, 6.2/286=17...(11) H GLU 41 - H GLN 71 far 0 96 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.3-2.6 224=100, 3453/3.4=58, 454/453=47, 4.3/1192=45...(20) H ARG 103 - H GLU 99 far 0 98 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 100 2.3-2.6 223=74, 3.4/3453=48, 453/454=37, 1192/4.3=36...(20) H GLU 99 - H ARG 103 far 0 99 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.5-2.9 193=94, 275/2341=46, 271/2622=30, 2628/2626=29...(12) H TYR 52 - H ILE 100 far 0 73 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 9 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 90 93 100 97 2.1-2.6 315=66, 750/228=30, 4.2/229=28, 289/291=23...(18) H VAL 104 + H ARG 103 OK 86 88 100 98 2.4-2.7 486=70, 3569/3568=28, 4.3/3566=24, 738/244=23...(20) H ARG 70 - H TRP 72 far 5 90 5 - 3.8-4.8 H VAL 104 - H ILE 100 far 0 83 0 - 5.8-6.3 H GLU 41 - H TRP 72 far 0 92 0 - 6.4-8.7 H ARG 124 - H ILE 100 far 0 60 0 - 8.0-11.7 H ARG 124 - H ARG 103 far 0 65 0 - 9.5-11.5 H GLY 121 - H ILE 100 far 0 83 0 - 9.7-11.3 H GLY 121 - H ARG 103 far 0 88 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.8-3.6 1.8/229=74, 2640=69, 750/315=42, 2633/1652=33...(17) QB TYR 52 - H ILE 100 far 0 75 0 - 6.9-7.9 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.4-13.4 QB TYR 52 - H ARG 103 far 0 80 0 - 9.7-10.8 Violated in 9 structures by 0.03 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 99 2.2-3.7 1.8/228=69, 3.9=62, 4.2/315=34, 2635/1652=26...(17) QD ARG 123 - H ILE 100 far 0 90 0 - 4.4-8.7 QD ARG 123 - H ARG 103 far 0 94 0 - 7.0-10.8 Violated in 5 structures by 0.08 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 5 assignments used, quality = 0.95: H ALA 102 + H ARG 103 OK 94 98 100 96 2.5-2.8 2.9/242=52, 458=48, 3.6/244=33, 1214/3529=18...(18) H ALA 102 + H ILE 100 OK 20 96 23 95 3.8-4.3 457/454=38, 458=33, 2033/3.6=23, 3497/3.0=21...(19) H GLY 106 - H ARG 103 far 0 99 0 - 4.5-5.4 H LEU 84 - H TRP 72 far 0 63 0 - 8.1-9.8 H GLY 106 - H ILE 100 far 0 97 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 2.3-2.6 454=84, 1136/235=39, 474/3.0=34, 1677/4.0=23...(21) H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.1 H LEU 68 - H TRP 72 far 0 90 0 - 6.4-7.7 H GLY 127 - H ARG 103 far 0 79 0 - 7.9-18.2 H GLY 127 - H ILE 100 far 0 83 0 - 8.7-18.4 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 3 out of 19 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.2-3.8 2.1/235=62, 1617/3.0=43, 4.0=40, 3.2/233=36...(26) QD1 ILE 100 + H ILE 100 OK 96 97 100 100 2.0-3.5 2.1/233=48, 3.2/235=43, 3488=41, 2.1/3492=40...(25) QQG VAL 104 + H ARG 103 OK 80 81 100 98 3.2-3.4 2.9/486=45, 3578/3.0=28, 3.6/495=25, 1211/230=23...(23) QD1 LEU 122 - H ARG 103 poor 13 75 30 59 3.4-4.4 4007/5.1=13, 726/486=11, 3994=11, 4005/238=11...(10) ?HB3 LEU 73 - H TRP 72 far 2 89 3 - 3.8-5.9 QD1 LEU 122 - H ILE 100 far 0 78 0 - 3.9-5.8 QD2 LEU 122 - H ARG 103 far 0 73 0 - 3.9-5.6 HB3 LEU 96 - H ILE 100 far 0 60 0 - 3.9-4.7 QD2 LEU 122 - H ILE 100 far 0 76 0 - 3.9-7.1 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.1-4.8 QD2 LEU 118 - H ARG 103 far 0 70 0 - 4.9-8.8 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.9-6.0 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.0-5.5 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.6-6.7 QD2 LEU 118 - H ILE 100 far 0 73 0 - 6.0-10.8 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.5-8.6 QG1 VAL 88 - H TRP 72 far 0 77 0 - 7.7-10.2 QG2 VAL 77 - H TRP 72 far 0 89 0 - 8.0-9.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.5-3.6 3490=70, 2.9/235=65, 1.8/3492=62, 2.1/3488=56...(23) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.3-7.0 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.8-11.7 Violated in 1 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 96 + H ILE 100 OK 90 92 98 100 4.5-5.3 1609/4.0=70, 2.1/284=65, 3463/235=59, 1140/454=56...(20) QD1 LEU 96 + H ARG 103 OK 40 89 45 100 5.0-5.9 725/486=64, 3331/244=58, 1220/495=46, 3591/5.6=43...(13) Violated in 16 structures by 0.13 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 1 out of 11 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 99 100 100 99 2.3-3.4 3495=49, 1136/454=40, 2.9/233=37, 2.9/3492=32...(26) HG2 ARG 103 - H ARG 103 poor 20 87 23 - 2.9-4.5 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.6-7.3 HB ILE 100 - H ARG 103 far 0 99 0 - 4.7-5.3 HG LEU 84 - H TRP 72 far 0 90 0 - 5.1-8.8 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.6-9.4 HG LEU 87 - H TRP 72 far 0 87 0 - 6.3-9.0 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.4-7.2 HB3 GLU 41 - H TRP 72 far 0 67 0 - 7.6-11.0 HG2 ARG 123 - H ARG 103 far 0 98 0 - 8.0-11.4 HG LEU 86 - H TRP 72 far 0 84 0 - 9.1-12.5 Violated in 10 structures by 0.15 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.6-3.5 1.8/233=59, 3492=56, 2.9/235=54, 2.1/3488=44...(25) QB ALA 43 + H TRP 72 OK 41 51 100 80 2.9-3.8 1652=35, 1632/3.0=30, 1628/2632=22, 2633/3.9=13...(9) QG ARG 74 - H TRP 72 poor 16 89 25 73 3.4-5.4 286/193=28, 1265/2671=25, 4.1/291=23, 6.2/315=9...(9) ?HB3 LEU 73 - H TRP 72 far 3 41 8 - 3.8-5.9 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.9-6.8 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.2-8.1 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.8-7.0 QG ARG 66 - H TRP 72 far 0 85 0 - 8.3-9.7 Violated in 1 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 90 98 100 92 3.1-3.5 3496=27, 3455/4.0=26, 3548/3564=24, 3549/3562=24...(14) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(13) HA GLU 99 + H ILE 100 OK 83 87 100 95 3.5-3.6 3.6=55, 2.5/3453=36, 3.0/224=34, 3.4/3450=22...(17) HA PRO 98 - H ILE 100 far 0 97 0 - 3.9-4.9 HA GLU 99 - H ARG 103 far 0 90 0 - 4.5-5.2 HA PRO 98 - H ARG 103 far 0 99 0 - 5.4-6.3 HA ARG 103 - H ILE 100 far 0 89 0 - 6.9-7.4 HA LEU 118 - H ARG 103 far 0 71 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 2 out of 7 assignments used, quality = 0.97: HD3 PRO 97 + H ILE 100 OK 92 99 95 99 3.5-3.8 2.3/3418=41, 3.0/246=41, 3378/235=39, 2728/3488=35...(17) QD ARG 103 + H ARG 103 OK 59 99 60 99 2.1-4.6 3.3/3568=46, 3.3/3566=45, 445/3.0=44, 2.5/3562=43...(21) QD ARG 103 - H ILE 100 far 0 97 0 - 4.4-7.4 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.5-6.6 HA LEU 73 - H TRP 72 far 0 95 0 - 4.8-5.2 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.8-7.6 QD ARG 46 - H TRP 72 far 0 82 0 - 7.4-10.3 Violated in 13 structures by 0.04 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 19 assignments used, quality = 0.00: QB ARG 70 + H TRP 72 far 0 60 0 - 4.2-5.3 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.6-5.3 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.7-6.0 HB VAL 104 + H ARG 103 far 0 95 0 - 4.7-5.5 QB ARG 123 + H ILE 100 far 0 77 0 - 5.4-9.3 HG LEU 122 + H ILE 100 far 0 83 0 - 6.0-8.6 HG LEU 122 + H ARG 103 far 0 87 0 - 6.2-7.6 HB3 PRO 126 + H ARG 103 far 0 60 0 - 6.9-16.9 HB VAL 104 + H ILE 100 far 0 92 0 - 7.1-7.9 QB ARG 46 + H TRP 72 far 0 55 0 - 7.2-9.0 HB3 GLU 125 + H ARG 103 far 0 89 0 - 7.9-14.2 HB3 GLU 125 + H ILE 100 far 0 85 0 - 7.9-14.5 HG LEU 118 + H ARG 103 far 0 87 0 - 8.1-9.4 QB ARG 123 + H ARG 103 far 0 81 0 - 8.1-10.6 HB2 LEU 93 + H ARG 103 far 0 78 0 - 8.2-10.6 HB3 PRO 126 + H ILE 100 far 0 57 0 - 8.4-18.5 HB2 LEU 65 + H TRP 72 far 0 93 0 - 8.6-11.6 HB2 LEU 93 + H ILE 100 far 0 75 0 - 8.9-11.0 HG LEU 118 + H ILE 100 far 0 83 0 - 9.2-10.9 Violated in 20 structures by 1.14 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.7-3.0 1794=79, 2.9/230=38, 3558/3.0=35, 4.8/244=20...(17) ?HB3 LEU 73 - H TRP 72 far 2 63 3 - 3.8-5.9 QB ALA 102 - H ILE 100 far 0 98 0 - 4.7-5.0 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.7-8.8 QB ALA 42 - H TRP 72 far 0 95 0 - 7.6-8.4 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 2 out of 7 assignments used, quality = 0.96: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.8-3.2 2.1/3453=62, 4.3=56, 1411/3.6=47, 2230/3492=41...(19) HG2 GLN 101 + H ILE 100 OK 48 78 65 94 3.8-6.7 4109/231=39, 1.8/4102=36, 2.9/3532=29, 434/3522=17...(16) QG GLU 99 - H ARG 103 far 0 90 0 - 5.0-6.2 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.6-6.8 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.5-9.0 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.9-10.5 HB VAL 88 - H TRP 72 far 0 49 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 101 + H ARG 103 OK 95 97 100 99 3.9-4.1 738/486=51, 3.6/230=49, 4.8/242=41, 3.0/3529=33...(17) HA GLN 101 - H ILE 100 far 0 94 0 - 5.0-5.2 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.2-9.5 Violated in 20 structures by 0.25 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 2 out of 14 assignments used, quality = 0.89: HD3 PRO 98 + H ILE 100 OK 75 94 83 96 4.3-5.0 3.8/246=47, 3.6/3435=33, 5.6/224=31, 5.4/3418=29...(14) HD2 PRO 97 + H ILE 100 OK 56 97 58 100 3.7-5.0 2.3/3418=59, 3.0/246=57, 1.8/240=54, 3483/235=45...(16) HA VAL 104 - H ARG 103 far 0 65 0 - 5.1-5.3 HA ARG 66 - H TRP 72 far 0 65 0 - 7.0-8.2 HD2 PRO 97 - H ARG 103 far 0 99 0 - 7.1-9.2 HA GLU 54 - H ILE 100 far 0 97 0 - 7.3-9.3 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.4-9.6 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.2-8.8 HA VAL 104 - H ILE 100 far 0 62 0 - 8.4-9.0 HA GLU 81 - H TRP 72 far 0 91 0 - 8.6-12.2 QA GLY 128 - H ARG 103 far 0 93 0 - 8.7-18.8 HD2 PRO 126 - H ARG 103 far 0 100 0 - 9.5-15.6 HD3 PRO 58 - H ILE 100 far 0 96 0 - 10.0-12.1 HD2 PRO 126 - H ILE 100 far 0 99 0 - 10.0-16.8 Violated in 20 structures by 0.25 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 3.0-3.7 2.3/3418=63, 3.0/240=45, 3416=45, 2.3/3419=44...(19) HB2 CYS 69 - H TRP 72 far 7 95 8 - 5.0-6.1 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.7-9.3 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.3-8.1 HG2 MET 83 - H TRP 72 far 0 92 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.93: HA CYS 69 + H TRP 72 OK 93 100 100 93 3.3-3.9 2553/228=45, 2538=38, 2638/229=35, 2539/315=26...(11) HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 + HE1 TRP 72 OK 57 63 100 90 5.0-5.0 5.0=55, ~119=36, 325/5.3=32, 207/262=23...(9) H TRP 72 - HE1 TRP 72 poor 20 73 30 90 3.9-6.8 ~50=36, 1652/258=34, 2640/5.2=31, 229/5.2=28...(10) QE PHE 47 - HE1 TRP 72 far 2 100 3 - 4.7-9.3 H GLU 67 - HE1 TRP 72 far 0 87 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 5.7-10.8 H LEU 86 - HE1 TRP 72 far 0 95 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + HE1 TRP 72 far 0 85 0 - 6.7-10.5 Violated in 20 structures by 3.90 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 100 4.8-5.0 5.2=72, 220/2.6=57, ~50=50, 2633/258=44...(14) QB PRO 40 + HE1 TRP 72 OK 56 95 60 98 2.7-7.6 1567/2.6=68, ~221=59, ~51=58, ~222=53...(10) HA ARG 44 + HE1 TRP 72 OK 27 90 30 100 2.2-6.9 3.0/256=55, 1842/2.6=55, 3.9/263=47, 4.5/258=44...(13) HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 9.0-16.8 Violated in 1 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 far 4 57 8 - 4.4-8.5 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 6.3-9.6 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 6.9-12.1 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 7.3-15.3 Violated in 20 structures by 1.74 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.62: HD3 ARG 44 + HE1 TRP 72 OK 62 78 80 100 3.2-6.2 186/2.8=63, 3.0/263=54, 1836=51, 3.9/256=49...(12) HB2 CYS 69 - HE1 TRP 72 lone 3 92 30 9 2.8-9.6 ~2538=5, 2550/2.8=2, ~2549=1 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 7.1-11.1 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 9.1-15.4 Violated in 13 structures by 0.43 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.82: ?HB3 LEU 73 + HE1 TRP 72 OK 82 83 100 98 3.2-5.3 191/2.8=98 HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 6.9-10.5 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.8-14.4 Violated in 1 structures by 0.03 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.82: HB2 ARG 44 + HE1 TRP 72 OK 82 89 93 100 1.8-6.3 2.9/263=65, 3.9/253=62, ~226=60, ~199=49...(12) HB3 LEU 68 - HE1 TRP 72 lone 2 100 25 8 4.7-13.1 2524/7.5=7, 7.0/253=1 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 6.9-12.0 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 7.3-13.9 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 8.9-13.7 Violated in 10 structures by 0.24 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 7 assignments used, quality = 0.62: QB ALA 43 + HE1 TRP 72 OK 62 99 63 100 3.1-6.7 223/2.6=98, 2633/5.2=55, 125/5.3=50, 2635/5.2=49...(12) QG ARG 48 - HE1 TRP 72 far 15 100 15 - 5.1-9.8 QG ARG 74 - HE1 TRP 72 poor 12 60 20 - 5.5-9.2 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.9-11.4 HG2 LYS 80 - HE1 TRP 72 far 0 99 0 - 8.5-14.4 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 8.7-13.8 Violated in 16 structures by 0.75 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.95: ?HB3 LEU 73 + HE1 TRP 72 OK 94 100 98 96 3.2-5.3 224/2.6=93, 193/2.8=44 QD2 LEU 86 + HE1 TRP 72 OK 20 100 25 81 3.9-8.2 ~3081=41, 193/2.8=37, ~194=20, 7.6/264=19 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 5.5-11.6 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 5.9-10.9 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.2-13.1 Violated in 6 structures by 0.03 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.87: ?HB3 LEU 73 + HE1 TRP 72 OK 87 91 98 98 3.2-5.3 225/2.6=96, 194/2.8=52 QD1 LEU 86 - HE1 TRP 72 far 7 92 8 - 4.7-7.5 Violated in 7 structures by 0.11 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HE1 TRP 72 OK 97 100 98 100 1.9-5.1 1.8/256=68, 226/2.6=67, 2.9/263=56, 3.9/253=54...(17) QD1 LEU 73 + HE1 TRP 72 OK 83 98 85 100 3.0-6.0 2.1/262=70, 3.1/260=68, ~227=53, ~198=53...(24) ?HB3 LEU 73 - HE1 TRP 72 poor 16 41 100 38 3.2-5.3 1777/262=16, 226/2.6=10, 195/2.8=7, 283/7.5=6 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 2.0-4.5 1791=95, 198/2.8=86, 227/2.6=85, 3.1/260=74...(22) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.95: HG3 ARG 44 + HE1 TRP 72 OK 95 100 95 100 2.5-6.5 199/2.8=88, 3.0/253=77, 2.9/256=72, ~186=56...(15) Violated in 4 structures by 0.09 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 1 out of 9 assignments used, quality = 0.31: HG LEU 87 + HE1 TRP 72 OK 31 85 38 98 3.5-8.4 190/2.8=85, ~192=45, 3132/262=42, 203/5.0=36...(8) HG LEU 84 - HE1 TRP 72 far 9 60 15 - 4.3-10.5 HB3 GLU 41 - HE1 TRP 72 far 2 99 3 - 5.8-8.4 QE MET 83 - HE1 TRP 72 far 2 90 3 - 4.9-8.1 HG LEU 86 - HE1 TRP 72 far 2 90 3 - 5.5-10.8 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 7.1-10.9 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 7.1-10.2 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 7.7-10.3 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 8.3-15.3 Violated in 15 structures by 1.41 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.2-3.7 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 7.3-11.1 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.8-10.9 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-3.7 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.1-11.4 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.4-11.4 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.0-11.7 Violated in 4 structures by 0.01 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.3-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.0-3.5 270/1.7=81, 1.8/2471=64, 2467=62, ~2473=52...(9) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.0-9.7 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 7.8-17.8 Violated in 0 structures by 0.00 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.3-3.8 3.5=100 Violated in 13 structures by 0.05 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 2.0-3.9 2469=70, 268/1.7=69, 1.8/2473=67, ~2471=42...(9) HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 6.3-17.7 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.1-10.3 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 9.9-14.8 Violated in 6 structures by 0.01 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.8-3.0 2624=78, 2.5/275=66, 1.8/272=65, 1355/3.0=49...(13) QB PRO 40 - H GLN 71 far 0 76 0 - 5.3-8.3 HA ARG 44 - H GLN 71 far 0 83 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.9-3.4 2628=79, 1.8/271=79, 2.5/275=73, 1348/3.0=39...(10) HG2 GLU 81 - H GLN 71 far 0 85 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.94: HD3 ARG 70 + H GLN 71 OK 94 97 98 100 2.1-5.2 3.3/276=78, 1.8/274=78, 3.0/285=71, 1188/3.6=43...(12) HD3 PRO 75 - H GLN 71 far 0 71 0 - 5.8-7.6 HD2 ARG 44 - H GLN 71 far 0 57 0 - 9.1-12.3 Violated in 9 structures by 0.14 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.81: HD2 ARG 70 + H GLN 71 OK 81 81 100 100 2.2-4.8 3.3/276=78, 1.8/273=78, 3.0/285=71, 214/3.6=55...(12) HB2 PHE 47 - H GLN 71 far 2 73 3 - 5.4-7.9 HA LEU 73 - H GLN 71 far 0 93 0 - 6.8-7.4 QD ARG 46 - H GLN 71 far 0 100 0 - 7.6-10.9 HB2 PHE 50 - H GLN 71 far 0 97 0 - 10.0-12.3 Violated in 3 structures by 0.03 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.2-2.8 3.3=83, 2.5/271=50, 2.5/272=45, 2341/225=35...(16) QB GLU 67 - H GLN 71 far 0 98 0 - 5.3-6.2 HG3 MET 83 - H GLN 71 far 0 85 0 - 7.9-11.5 HG3 PRO 40 - H GLN 71 far 0 83 0 - 8.2-11.6 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.69: QB ARG 70 + H GLN 71 OK 69 71 100 98 2.3-3.6 4.0=57, 2.5/285=45, 3.3/222=34, 3.3/273=33...(16) QG PRO 75 - H GLN 71 far 0 89 0 - 6.7-8.6 QB GLU 76 - H GLN 71 far 0 95 0 - 8.8-10.4 HB2 GLU 81 - H GLN 71 far 0 97 0 - 9.7-13.9 Violated in 13 structures by 0.11 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.65: QD1 LEU 84 + H GLN 71 OK 65 93 70 100 4.3-6.1 2996/3.6=74, 2574/285=62, 2573/4.0=61, 2572/5.0=49...(12) ?HB3 LEU 73 - H GLN 71 poor 10 96 30 34 4.7-8.1 2636/6.7=11, 2634/6.7=7, 2556/6.9=5, 209/8.8=5...(9) QD1 LEU 87 - H GLN 71 far 0 93 0 - 5.6-7.4 QD2 LEU 45 - H GLN 71 far 0 73 0 - 8.1-12.6 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.0-10.2 Violated in 15 structures by 0.50 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.92: QD2 LEU 68 + H GLN 71 OK 89 100 93 96 3.9-5.5 809/2516=66, 2507/271=40, 6.4/220=30, 281/6.9=25...(10) ?HB3 LEU 73 + H GLN 71 OK 28 100 30 94 4.7-8.1 1904/3.6=69, 1933/277=41, 753/7.4=40, 2649/9.0=24...(7) QD2 LEU 87 - H GLN 71 far 0 60 0 - 5.4-9.6 HG LEU 65 - H GLN 71 far 0 99 0 - 9.5-11.0 Violated in 13 structures by 0.11 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 3.4-4.3 3.9=100 QB GLU 67 + HE21 GLN 71 OK 29 98 30 99 4.1-5.8 2.5/270=69, 2.5/2473=64, ~268=44, ~2471=39...(9) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.0-9.5 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 9.6-14.8 Violated in 9 structures by 0.04 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.6-4.4 3.9=100 QB GLU 67 + HE22 GLN 71 OK 75 98 78 99 3.5-5.4 2.5/268=68, 2.5/2471=59, ~270=49, ~2473=46...(9) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.7-8.7 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 68 + HE22 GLN 71 OK 83 100 85 97 2.1-5.8 282/1.7=71, 2451/268=49, 2457/2471=46, 2507/3.5=42...(8) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 7.8-13.1 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.2-12.4 Violated in 12 structures by 0.31 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.72: QD2 LEU 68 + HE21 GLN 71 OK 72 100 73 99 2.3-6.4 281/1.7=88, 2451/270=59, 2457/2473=57, 2507/3.5=47...(8) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 8.3-13.6 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.2-12.1 Violated in 14 structures by 0.64 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 3 out of 3 assignments used, quality = 0.88: QD1 LEU 73 + H TRP 72 OK 76 85 90 100 2.9-6.1 2.1/1341=81, 1928/315=71, 5.5/291=49, 7.0/229=37...(16) HB3 ARG 44 + H TRP 72 OK 37 100 43 88 4.4-6.9 5.8/1652=50, 226/5.9=42, 210/6.0=19, 1812/3.9=18...(8) ?HB3 LEU 73 + H TRP 72 OK 21 42 95 52 3.8-5.9 1777/1341=16, 237/6.3=11, 755/315=9, 1002/291=8...(9) Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + H ILE 100 OK 93 98 95 100 3.0-5.8 3465/4.0=77, 3472/3488=75, 3464/235=70, 3352/454=58...(19) QD2 LEU 96 - H ARG 103 far 2 100 3 - 5.3-7.6 Violated in 6 structures by 0.19 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 2.0-4.5 2.5/276=79, 1193/3.6=53, 5.0=52, 3.0/273=52...(14) ?HB3 LEU 73 - H GLN 71 far 3 28 10 - 4.7-8.1 QB LEU 84 - H GLN 71 far 0 100 0 - 5.4-7.5 QE MET 83 - H GLN 71 far 0 90 0 - 6.2-8.3 QD LYS 80 - H GLN 71 far 0 90 0 - 6.2-10.4 Violated in 5 structures by 0.08 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.32: QG ARG 74 + H GLN 71 OK 32 93 58 59 3.8-5.7 2655/3.6=47, 9.0/225=11, 6.2/222=7, 6.6/278=5 ?HB3 LEU 73 - H GLN 71 far 9 52 18 - 4.7-8.1 QG ARG 66 - H GLN 71 far 0 85 0 - 6.6-7.7 QB ALA 63 - H GLN 71 far 0 76 0 - 9.6-10.2 Violated in 20 structures by 0.94 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 7.4-21.3 Violated in 20 structures by 11.83 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.0-3.1 290=100, 997/3.8=46, 2610/319=33, 1001/106=30...(15) H ARG 48 - H LEU 73 far 0 76 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.0-3.1 289=98, 3.8/997=45, 319/2610=32, 106/1001=30...(15) H ARG 70 - H ARG 74 far 2 60 3 - 4.3-5.7 H GLU 41 - H ARG 74 far 0 63 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + H ARG 74 OK 99 100 100 99 3.4-4.4 315/290=58, 2671/3.0=57, 229/2647=46, 1341/1790=35...(16) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 6.4-8.3 QE PHE 47 - H ARG 74 far 0 87 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + H ARG 74 OK 99 100 100 99 5.0-5.6 305=77, 310/313=64, 5.6/2704=45, 1012/4.0=42...(10) Violated in 20 structures by 0.48 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.0 295=100, 1738/1737=34, 296/294=32, 2759/1016=30...(13) H LEU 84 - H VAL 77 far 0 68 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.2-2.5 307=77, 296/295=39, 3.4/1017=39, 1741/1737=34...(11) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.9-2.0 293=86, 1737/1738=34, 294/296=28, 1016/2759=27...(12) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.4-3.9 306=83, 294/295=74, 3.0/300=50, 1741/1738=46...(11) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 3.8-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 4.5-5.0 3.6/295=83, 3.0/296=75, 2744/1023=55, 1736/1738=49...(10) Violated in 18 structures by 0.19 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 79 + H ARG 78 far 0 100 0 - 5.9-6.4 HD2 PRO 75 + H ARG 78 far 0 100 0 - 6.4-7.1 Violated in 20 structures by 0.74 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 + H VAL 77 far 5 100 5 - 5.8-6.7 HB3 SER 79 + H VAL 77 far 0 100 0 - 7.6-8.3 HA GLN 71 + H VAL 77 far 0 90 0 - 10.0-12.1 Violated in 20 structures by 0.94 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.0-5.6 292=100, 313/310=73, 2704/2705=54, 4.0/1012=48...(10) Violated in 13 structures by 0.09 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.4-3.9 296=100, 295/294=81, 300/3.0=57, 1738/1741=55...(11) H LEU 84 - H GLU 76 far 0 87 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.2-2.5 294=100, 295/296=47, 1017/3.4=46, 1737/1741=41...(11) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.5-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 3.6-4.9 2.2/2719=65, 1.8/311=61, 313/292=49, 5.6=49...(11) HA GLN 71 - H GLU 76 far 0 73 0 - 7.8-9.9 HB3 SER 79 - H GLU 76 far 0 99 0 - 8.3-9.2 Violated in 12 structures by 0.19 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.86: HD3 PRO 75 + H GLU 76 OK 82 83 100 100 3.6-4.8 1.8/310=79, 2.2/2719=66, 5.6=50, 4.8/292=40...(13) QD ARG 74 + H GLU 76 OK 21 100 23 94 4.0-6.2 3.2/1012=43, 5.2/292=37, 6.2/310=30, 2653/6.6=28...(9) Violated in 7 structures by 0.03 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.89: HD2 PRO 75 + H ARG 74 OK 89 100 90 99 3.0-4.7 2706=63, 1.8/2704=56, 2684/4.0=38, 2687/314=35...(16) HA GLN 71 - H ARG 74 far 9 90 10 - 3.8-5.5 HB3 SER 79 - H ARG 74 far 0 100 0 - 9.7-11.4 Violated in 17 structures by 0.41 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.7-3.2 2610=97, 2.5/995=60, 2687/313=46, 319/290=41...(16) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.94: H TRP 72 + H LEU 73 OK 94 97 100 98 2.1-2.6 226=46, 228/750=39, 229/4.2=34, 2341/751=29...(18) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.61: HD1 TRP 72 + H LEU 73 OK 61 63 100 97 3.1-4.0 3.8/750=58, 50/3.6=45, 5.9=36, 1786/106=36...(9) Violated in 0 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 70 + H LEU 73 OK 96 98 100 98 3.0-3.7 2610/290=64, 2688/2703=38, 5.2/751=38, 1904/753=32...(12) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.92: H MET 83 + H SER 79 OK 92 97 95 99 3.2-5.1 349=82, 4.5/1031=54, 4.6/322=49, 1077/4.6=49...(8) Violated in 11 structures by 0.17 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.8-4.4 4.6=82, 3.0/328=81, 4.0/1035=58, 4.0/1036=43...(14) H LEU 73 - H SER 79 far 0 92 0 - 9.9-11.9 Violated in 5 structures by 0.01 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.82: H GLN 82 + H SER 79 OK 82 97 85 99 3.5-5.0 340=90, 1056/1031=58, 338/349=41, 342/2.9=25...(10) H GLU 85 - H SER 79 far 0 96 0 - 6.7-9.2 Violated in 17 structures by 0.38 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 10.0-12.4 Violated in 20 structures by 5.82 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.92: HB3 SER 79 + H SER 79 OK 92 97 100 94 2.1-2.6 4.0=67, 1.8/327=36, 332/4.6=26, 6.1/328=18...(13) HD2 PRO 75 - H SER 79 far 0 95 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 3.1-3.6 1.8/326=70, 4.0=64, 6.1/328=18, 342/322=14...(14) HA VAL 77 - H SER 79 far 0 89 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.67: HA ARG 78 + H SER 79 OK 67 68 100 98 2.7-3.2 3.6=75, 3.0/1035=45, 3.0/321=35, 4.2/2830=24...(11) Violated in 1 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.5-3.0 334=100, 1049/4.0=72, 1048/4.0=64, 1047/1041=47...(16) H ARG 66 - H LYS 80 far 0 63 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 3.1-3.6 1.8/326=70, 4.0=64, 6.1/328=18, 342/322=14...(14) HA VAL 77 - H SER 79 far 0 89 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.6 3.6=100 HB2 SER 79 + H LYS 80 OK 97 100 100 98 2.4-3.5 4.5=72, 1.8/332=67, 344/334=27, 327/4.6=23...(10) HA VAL 77 - H LYS 80 far 0 89 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 3.7-4.3 4.5=91, 326/4.6=52, 1.8/331=42, 2846/334=38...(6) HD2 PRO 75 - H LYS 80 lone 0 100 50 0 3.6-6.6 HA GLN 71 - H LYS 80 far 0 90 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.9 2.9=100 HA ARG 66 - H LYS 80 far 0 92 0 - 7.4-10.0 HA LEU 84 - H LYS 80 far 0 78 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 2.5-3.0 329=69, 4.0/1049=59, 4.0/1048=51, 1041/1047=36...(16) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 2.1-2.9 339=82, 1062/4.0=38, 4.6/1050=34, 1060/1048=33...(21) H GLU 85 - H GLU 81 far 0 96 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.5-4.4 350=94, 338/335=73, 2918/3.0=59, 1648/1649=56...(14) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + H GLU 81 OK 97 97 100 100 4.3-5.1 2917/3.0=81, 353/336=66, 3025/1046=66, 2904/3.6=47...(8) H ARG 78 - H GLU 81 far 0 97 0 - 7.5-8.8 Violated in 3 structures by 0.03 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H GLN 82 OK 97 99 100 98 2.1-2.8 347=56, 4.5/1056=38, 350/335=34, 1648/1646=29...(15) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.97: H GLU 81 + H GLN 82 OK 97 97 100 100 2.1-2.9 335=93, 4.0/1062=43, 1050/4.6=37, 1048/1060=37...(21) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.79: H SER 79 + H GLN 82 OK 79 93 85 99 3.5-5.0 322=89, 1031/1056=56, 320/338=34, 2.9/342=26...(10) Violated in 17 structures by 0.40 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H GLN 82 OK 96 100 100 96 4.0-4.8 2.9/340=73, 344/335=30, 6.5/1060=29, 5.4/2905=26...(9) HB2 SER 79 + H GLN 82 OK 94 100 100 94 1.8-3.7 4.0/340=59, 344/335=36, 3034/4.9=33, 7.1/1060=24...(9) HA VAL 77 - H GLN 82 far 0 89 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.99: HB2 SER 79 + H GLU 81 OK 94 100 100 94 2.4-3.9 1.8/346=51, 4.5/334=37, 3034/5.1=22, 342/335=21...(13) HA SER 79 + H GLU 81 OK 78 100 83 95 3.7-5.0 3.6/334=47, 3.0/346=40, 342/335=21, 6.5/1049=21...(13) Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 PRO 112 - H GLU 81 far 0 68 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.83: HB3 SER 79 + H GLU 81 OK 77 89 93 94 4.0-5.0 1.8/344=44, 4.5/334=41, 2846=37, 3.0/344=29...(10) HA GLN 82 + H GLU 81 OK 27 65 43 98 4.7-5.4 2.9/335=71, 3.6/350=46, 6.4=25, 6.6/1050=24...(10) HD2 PRO 75 - H GLU 81 far 0 83 0 - 5.2-8.2 HB3 SER 111 - H GLU 81 far 0 93 0 - 9.4-13.1 HA PRO 112 - H GLU 81 far 0 100 0 - 9.7-13.1 Violated in 16 structures by 0.22 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.98: H GLN 82 + H MET 83 OK 94 97 100 98 2.1-2.8 338=74, 1056/4.5=30, 335/350=29, 322/320=26...(14) H GLU 85 + H MET 83 OK 66 96 78 89 3.3-4.5 355/348=43, 385/3.6=35, 356=30, 1087/3014=23...(10) Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.2-2.6 353=85, 1078/4.0=36, 3025/1074=34, 355/356=27...(15) H ARG 78 - H MET 83 far 0 68 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + H MET 83 OK 96 98 98 100 3.2-5.1 320=96, 322/338=64, 1031/4.5=58, 4.6/1077=55...(8) H LEU 89 - H MET 83 far 0 73 0 - 8.2-9.4 Violated in 5 structures by 0.06 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.5-4.4 336=83, 335/338=70, 3.6/2903=50, 3.0/2918=49...(14) Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.3-3.6 3.6=100 HA LEU 89 - H MET 83 far 0 83 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-2.6 348=94, 4.0/1078=39, 1074/3025=35, 3014/3013=32...(15) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 99 2.0-2.9 355=90, 1087/3.3=48, 3024/3025=35, 3021/3022=32...(13) H GLN 82 + H LEU 84 OK 36 68 63 85 3.4-4.6 3.6/2917=32, 4.6/348=29, 335/337=19, 1646/5.9=14...(13) Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: H LEU 84 + H GLU 85 OK 98 100 100 99 2.0-2.9 354=73, 3.3/1087=51, 3025/3024=37, 3022/3021=34...(15) H ARG 78 - H GLU 85 far 0 68 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.3-4.5 353/355=80, 3.6/385=73, 3014/1087=59, 1074/3024=54...(11) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 100 4.2-5.0 363/360=75, 3011/1087=60, 3017/3.6=56, 1107/1089=33...(16) Violated in 12 structures by 0.18 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.7-3.0 360=91, 1092/1084=44, 3009/1087=42, 363/357=33...(18) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.2-3.2 363=94, 1108/3.2=37, 1105/3077=33, 364/362=30...(18) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.7-3.0 358=94, 1084/1092=47, 1087/3009=43, 3.6/383=36...(19) H GLN 82 - H LEU 86 far 0 68 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.7-4.4 355/360=75, 3.3/3009=73, 3.0/383=69, 3.6/382=67...(11) Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.3-4.3 364/359=73, 372/3.6=62, 4.0/1092=60, 370=52...(19) Violated in 3 structures by 0.02 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.2-3.2 359=100, 3.2/1108=39, 3077/1105=35, 362/364=32...(18) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.4-5.3 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.0-2.4 369=88, 3.0/376=46, 1123/1104=38, 362/359=35...(21) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.6-3.0 401=98, 4.3/1121=42, 3166/2768=40, 1130/4.0=38...(19) H LEU 68 - H VAL 88 far 0 100 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.5-4.6 365/369=73, 3.6/376=68, 3088/3.6=61, 1132/4.6=56...(11) H LEU 68 - H LEU 87 far 0 100 0 - 8.8-11.8 H SER 79 - H LEU 87 far 0 71 0 - 10.0-12.4 Violated in 4 structures by 0.01 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.8-4.8 405=100, 404/401=78, 407/3.6=69, 3092/3093=50...(14) Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 83 85 100 98 4.3-4.8 1159/2768=59, 4.6/405=52, 3155/3.0=48, 1150/321=43...(11) H GLU 85 + H VAL 88 OK 65 65 100 100 4.3-4.9 3.0/372=82, 4.5/362=56, 3.6/3020=55, 1084/4.0=52...(15) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.0-2.4 364=96, 376/3.0=48, 1104/1123=42, 4.0/1119=38...(21) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.3-4.3 362=98, 359/369=73, 3.6/372=62, 1092/4.0=60...(19) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.8-4.0 321=84, 88/3.0=75, 294/3.9=56, 293/3.9=55...(13) HD1 TRP 72 - H VAL 88 far 0 87 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.0-4.2 3045=97, 3151/1121=60, 3032/3.9=50, 3.6/362=47...(16) HA GLU 90 - H VAL 88 far 0 65 0 - 6.6-7.3 HA LEU 68 - H VAL 88 far 0 100 0 - 9.2-12.0 Violated in 1 structures by 0.01 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 67 - H LEU 87 far 0 71 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.41: HA VAL 88 + H LEU 87 OK 41 92 45 99 4.6-5.1 3.0/364=68, 3.2/1107=51, 3.6/366=42, 3138/3011=27...(15) Violated in 20 structures by 0.94 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.9-5.6 3.0/359=95, 847/1097=74, 3.6/362=72, 6.0=62...(14) Violated in 17 structures by 0.25 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.62: HA GLN 82 + H LEU 86 OK 62 100 68 92 3.8-6.5 385/360=61, 5.3/382=46, 7.0/361=27, 8.2/3009=18...(7) HA LEU 89 - H LEU 86 far 0 83 0 - 6.6-7.7 HA PRO 112 - H LEU 86 far 0 73 0 - 8.4-9.4 HA GLN 91 - H LEU 86 far 0 93 0 - 9.7-10.9 Violated in 14 structures by 0.56 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.98: HA MET 83 + H LEU 86 OK 98 99 100 99 3.4-4.5 3062/3080=52, 2975/1098=48, 1784/1101=44, 3.6/361=43...(11) Violated in 14 structures by 0.25 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.1-4.5 2.5/3009=77, 3.6/360=68, 3.0/361=59, 4.0/3023=45...(17) HD3 PRO 112 - H LEU 86 far 8 63 13 - 5.1-6.3 HA ARG 66 - H LEU 86 far 0 78 0 - 6.4-8.9 HA LYS 80 - H LEU 86 far 0 96 0 - 6.9-9.5 Violated in 4 structures by 0.04 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 HA ALA 63 - H GLU 85 far 0 78 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.83: HA GLN 82 + H GLU 85 OK 83 96 100 87 3.1-4.5 2930=48, 3.6/356=37, 381/360=31, 7.0/355=15...(8) HA LEU 89 - H GLU 85 far 0 100 0 - 6.6-8.1 HA LEU 65 - H GLU 85 far 0 76 0 - 9.1-10.5 Violated in 13 structures by 0.27 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.4-3.6 3.6=100 HD3 PRO 112 - H GLU 85 far 5 63 8 - 4.5-6.3 HA ARG 66 - H GLU 85 far 0 78 0 - 5.1-7.1 HA LYS 80 - H GLU 85 far 0 96 0 - 5.2-7.4 HA GLU 113 - H GLU 85 far 0 83 0 - 8.7-10.5 HA LEU 62 - H GLU 85 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.97: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 58 96 68 90 2.8-5.9 2861/3025=32, 2903/353=26, 3.6/337=24, 2904=22...(12) HA ARG 66 - H LEU 84 far 0 78 0 - 5.2-6.9 HD3 PRO 112 - H LEU 84 far 0 63 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 2.7-5.4 907/3.5=83, 908/3.5=82, 909/4.6=69, 910/4.6=69...(12) H LEU 62 - HE22 GLN 64 far 2 100 3 - 5.2-8.0 Violated in 2 structures by 0.04 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.92: HA GLU 60 + H ALA 63 OK 92 97 100 95 3.1-3.4 2225/900=58, 3.6/178=47, 5.6/897=21, 2247/176=19...(12) HA THR 56 - H ALA 63 far 0 85 0 - 7.2-10.2 HA3 GLY 57 - H ALA 63 far 0 68 0 - 7.9-8.6 HA GLU 67 - H ALA 63 far 0 78 0 - 8.1-8.8 Violated in 2 structures by 0.00 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.8-2.8 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.2-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 8.0-8.7 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.4-9.4 HA GLU 85 - H ALA 63 far 0 60 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 113 - H ALA 63 far 0 83 0 - 7.0-8.7 HA ARG 66 - H ALA 63 far 0 78 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 5.6-9.6 HA THR 56 + H GLN 64 far 0 96 0 - 7.6-10.8 Violated in 20 structures by 4.38 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 72 73 100 98 3.5-3.6 3.6=66, 2.1/1697=65, 2.9/180=48, 2319/208=17...(16) HA TYR 52 - H GLN 64 far 0 73 0 - 7.5-8.4 HA PHE 50 - H GLN 64 far 0 90 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.92: HA GLN 64 + HE22 GLN 64 OK 92 95 98 100 3.4-5.5 396/1.7=83, 1339/3.5=80, 159/3.5=77, 2.9/388=67...(9) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 8.4-11.7 Violated in 2 structures by 0.05 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.2-5.1 1339/3.5=79, 159/912=78, 394/1.7=71, 5.8=51...(9) HA ALA 63 - HE21 GLN 64 far 13 73 18 - 5.0-7.2 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.9-8.9 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 7.7-10.5 Violated in 19 structures by 0.19 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: H ARG 46 + H PHE 47 OK 97 99 100 98 2.3-2.6 3.3/677=44, 4.6=40, 658/3.0=29, 662/675=29...(19) H LEU 87 - H PHE 47 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.92: H GLU 60 + H GLY 57 OK 92 98 100 93 5.2-5.6 1776/827=65, 859/4.8=49, 830/2.9=31, 4.0/823=24...(6) Violated in 20 structures by 0.37 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + H GLY 57 far 0 90 0 - 7.8-8.9 HZ PHE 92 + H GLY 57 far 0 97 0 - 7.9-8.5 HE22 GLN 59 + H GLY 57 far 0 96 0 - 8.4-9.7 Violated in 20 structures by 2.53 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 3.7-4.7 236/827=67, 48/4.8=63, 2183/2185=60, 2160/4.8=48...(14) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.6-3.0 365=95, 1121/4.3=41, 3160/1130=38, 2768/4.3=37...(19) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + H GLU 90 far 15 99 15 - 5.3-6.3 HH2 TRP 72 + H GLU 90 far 0 76 0 - 6.9-10.4 HZ2 TRP 72 + H GLU 90 far 0 97 0 - 8.4-11.3 Violated in 20 structures by 1.07 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.93: H GLN 91 + H GLU 90 OK 93 98 100 95 2.3-2.8 1157/3.3=54, 4.6=52, 413/406=31, 3155/6.9=14...(13) H ALA 115 - H GLU 90 far 0 83 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.6-3.0 412=94, 4.0/1144=44, 1131/1146=44, 401/405=33...(15) H ALA 116 - H GLU 90 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.8-4.8 367=91, 401/404=74, 3.6/407=65, 3093/3092=46...(14) Violated in 3 structures by 0.01 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 100 4.2-4.6 413/403=78, 1164/1143=62, 2935/3.6=60, 3158/6.9=31...(10) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 87 + H GLU 90 OK 96 100 100 96 3.2-4.0 847/3092=50, 3.6/405=49, 3204/1143=46, 5.4/408=36...(9) HA ALA 95 - H GLU 90 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.73: HA LEU 86 + H GLU 90 OK 73 96 78 99 4.1-5.6 3087=70, 3088/404=51, 1886/1146=49, 1888/1144=44...(7) Violated in 18 structures by 0.58 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 4.7-6.2 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 5.0-5.4 HA LEU 65 - H GLU 90 far 0 71 0 - 8.6-10.8 HA GLN 82 - H GLU 90 far 0 97 0 - 9.5-11.5 HA ALA 115 - H GLU 90 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.58: HD3 PRO 112 + H GLU 90 OK 58 65 98 91 5.1-5.7 470/404=67, 3754/1146=34, 3753/4.8=33, 3758/1144=31 HA3 GLY 94 - H GLU 90 far 0 78 0 - 6.1-7.7 HA LEU 84 - H GLU 90 far 0 90 0 - 6.7-8.4 HA2 GLY 94 - H GLU 90 far 0 98 0 - 7.2-8.5 HA LEU 93 - H GLU 90 far 0 65 0 - 7.3-7.9 HA ARG 66 - H GLU 90 far 0 81 0 - 8.5-10.2 HA LEU 62 - H GLU 90 far 0 100 0 - 8.5-9.7 Violated in 20 structures by 0.45 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.6-3.0 404=97, 1144/4.0=44, 1146/1131=44, 405/401=33...(15) H GLY 94 - H LEU 89 far 0 87 0 - 6.7-7.7 H GLY 94 - H GLN 101 far 0 70 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 100 2.4-2.6 420=85, 4.0/1158=34, 1169/1159=33, 1164/1157=29...(17) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.88: HA ARG 48 + HE21 GLN 91 OK 88 97 100 91 2.0-4.4 1996=68, 1995/1.7=57, 3.4/1064=18, 5.4/416=13 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.9-11.5 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 9.2-12.0 Violated in 3 structures by 0.03 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.97: HA GLN 91 + HE21 GLN 91 OK 94 100 100 94 2.2-4.2 1859=73, 1858/1.7=70, 427/7.0=17, 1860/447=12 HA PHE 92 + HE21 GLN 91 OK 44 81 63 88 3.1-6.4 3232/1720=35, 5.4/1859=34, 1407/3.5=26, 380/4.0=25...(8) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.6-9.3 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.95: HA ALA 95 + HE21 GLN 91 OK 89 95 95 99 3.6-5.9 ~1719=80, 2.1/1064=70, ~446=58, ~1162=58 HA CYS 49 + HE21 GLN 91 OK 52 85 100 62 3.2-5.6 5.4/414=55, 6.0/1064=13 HA LEU 87 - HE21 GLN 91 far 2 92 3 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.6-3.0 421=99, 444/429=53, 422/430=37, 440/4.5=35...(20) H LEU 62 - H PHE 92 far 0 81 0 - 7.4-8.5 H GLN 64 - H PHE 92 far 0 96 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.4-2.6 413=99, 1158/4.0=38, 1159/1169=37, 1157/1164=33...(17) H ALA 115 - H PHE 92 far 0 65 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.0 419=96, 429/444=52, 430/422=35, 4.5/440=35...(20) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.7 438=93, 765/1178=37, 4.0/1176=37, 766/1179=35...(17) Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.4-2.7 431=100, 1725/1111=37, 422/439=29, 434/3.0=22...(18) Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.9-4.2 4.5=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.2-7.0 H PHE 50 - H PHE 92 far 0 92 0 - 7.3-8.2 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.1-5.0 319/1171=78, 2397/2401=77, 315/1168=72, 2762/1169=68...(11) H GLU 67 - H PHE 92 far 0 81 0 - 9.5-10.1 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.5-5.1 3241/3.0=73, 431/430=70, 439/421=68, 1111/1728=64...(14) HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.6-9.3 Violated in 2 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=97, 3.0/413=55, 3219/2401=29, 1863/421=23...(16) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.8 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 93 + H PHE 92 far 0 100 0 - 5.3-5.5 HA LEU 62 + H PHE 92 far 0 73 0 - 5.3-6.1 HA3 GLY 94 + H PHE 92 far 0 100 0 - 5.4-6.1 HA LEU 84 + H PHE 92 far 0 99 0 - 7.8-9.6 Violated in 20 structures by 0.33 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + H PHE 92 OK 83 89 100 94 2.2-2.5 4.0=54, 444/421=37, 2.4/129=29, 437/430=17...(14) HD2 ARG 66 - H PHE 92 far 0 100 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.7-4.3 419/422=76, 426/431=57, 3.6/1861=56, 4.0/437=55...(18) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.4-2.7 423=98, 1111/1725=37, 439/422=29, 3.0/434=22...(18) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.6-6.0 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 99 100 100 99 3.8-4.1 445/431=79, 3.6/1725=60, 1188/1181=47, 3.6/434=44...(10) QD PHE 92 + H GLY 94 OK 47 93 50 100 4.4-5.6 2.4/437=64, 4.5/422=55, 148/1181=43, 4.5/430=42...(18) Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.92: HE22 GLN 101 + H GLY 94 OK 92 96 98 99 4.0-5.5 3302/3.0=58, 3306/3.0=56, 3.4/1174=53, 1209/1181=38...(9) HE21 GLN 91 - H GLY 94 poor 18 60 30 - 4.5-6.0 HE22 GLN 105 - H GLY 94 far 0 99 0 - 6.6-13.0 Violated in 11 structures by 0.29 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.0-5.3 3.0/431=97, 2.1/1725=96, 6.2=63, 3.6/432=52...(12) HA LEU 87 - H GLY 94 far 0 100 0 - 7.6-8.6 Violated in 4 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 91 + H GLY 94 OK 94 98 100 96 3.3-3.7 1861=55, 3220/3.0=50, 3.6/430=35, 1860/431=32...(12) HA PHE 92 + H GLY 94 OK 58 93 63 99 4.1-4.8 3.6/422=52, 3.0/437=41, 3.0/430=40, 3241/431=35...(19) HA PRO 112 - H GLY 94 far 0 100 0 - 6.9-8.3 HA GLN 105 - H GLY 94 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 4 assignments used, quality = 1.00: HA3 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 3.0=98, 3.6/431=34, 4.4/1725=20, 3305/422=19...(12) HA LEU 93 + H GLY 94 OK 94 96 100 98 3.5-3.6 3.6=55, 3.0/422=39, 2.9/1176=37, 2.9/1178=32...(21) HA2 GLY 94 + H GLY 94 OK 73 73 100 99 2.3-2.9 3.0=98, 3.6/431=34, 4.4/1725=20, 3309/422=14...(11) HA LEU 62 - H GLY 94 far 0 89 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 92 + H GLY 94 OK 99 100 100 99 4.5-5.3 444/422=74, 4.0/430=52, 3.0/435=30, 6.8/1176=30...(16) Violated in 15 structures by 0.17 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.7 422=99, 1178/765=39, 1176/4.0=39, 1179/766=37...(17) H ALA 117 - H LEU 93 far 0 85 0 - 9.1-10.8 H ALA 61 - H LEU 93 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.1 431/422=74, 2.9/1726=53, 3241/3.6=52, 3.6/3309=49...(17) HE21 GLN 101 - H LEU 93 far 17 100 18 - 4.9-6.8 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.0-3.6 2.4/444=75, 4.5=67, 4.5/421=44, 147/1173=37...(22) H LEU 96 - H LEU 93 poor 20 87 23 - 4.7-5.3 HZ PHE 92 - H LEU 93 far 0 71 0 - 5.8-6.9 H PHE 50 - H LEU 93 far 0 78 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 6.6-7.4 Violated in 20 structures by 2.25 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.95: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 33 98 35 96 4.1-5.1 3.6/421=53, 1861/422=38, 1863=35, 3220/3305=32...(12) HA PRO 112 - H LEU 93 far 10 100 10 - 4.5-5.7 HA GLN 105 - H LEU 93 far 0 100 0 - 9.2-11.1 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 94 - H LEU 93 far 0 99 0 - 4.8-5.1 HA LEU 84 - H LEU 93 far 0 95 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.97: HB2 PHE 92 + H LEU 93 OK 97 98 100 99 2.2-2.9 4.4=54, 2.4/440=54, 429/421=47, 437/422=34...(19) Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.95: H LEU 96 + H ALA 95 OK 95 100 100 95 2.1-2.4 452=64, 3.6/1111=45, 432/431=21, 1189/1112=21...(12) QD PHE 92 - H ALA 95 far 0 93 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + H ALA 95 OK 99 100 100 100 3.6-4.8 1719/1111=83, ~1720=62, ~1064=43, 1858/1860=42...(8) Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.88: HE22 GLN 101 + H ALA 95 OK 72 96 78 98 3.7-6.3 433/431=64, 3302/3.6=53, 3306/3.6=52, 1209/1113=36...(8) HE21 GLN 91 + H ALA 95 OK 57 60 95 100 3.7-5.4 1720/1111=79, 1.7/446=73, ~1719=55, ~1162=39...(8) HE22 GLN 105 - H ALA 95 far 0 99 0 - 7.6-13.6 Violated in 4 structures by 0.06 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.6-9.0 HA LEU 87 - H ALA 95 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 92 + H ALA 95 OK 98 99 100 98 3.5-4.0 3232/2.9=55, 3241=53, 3.6/439=42, 3.0/426=39...(15) HA GLN 91 + H ALA 95 OK 80 89 95 95 3.8-4.8 3220/3.6=43, 1860=37, 1861/431=37, 3.6/426=35...(10) HA PRO 112 - H ALA 95 far 0 99 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 4 assignments used, quality = 1.00: HA3 GLY 94 + H ALA 95 OK 98 99 100 99 2.9-3.2 3.6=82, 3.0/431=54, 4.4/1111=36, 3220/1860=21...(18) HA LEU 93 + H ALA 95 OK 92 96 100 96 3.5-4.1 3.6/431=45, 3274/1111=36, 3.0/439=34, 3332/1113=24...(17) HA2 GLY 94 + H ALA 95 OK 72 73 100 99 3.1-3.5 3.6=82, 3.0/431=54, 4.4/1111=36, ~1725=17...(16) HA LEU 62 - H ALA 95 far 0 89 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-6.9 HA GLN 82 - H LEU 89 far 0 100 0 - 7.5-8.9 HA GLN 105 - H GLN 101 far 0 58 0 - 7.9-8.9 QA GLY 106 - H GLN 101 far 0 87 0 - 8.8-10.0 HA ALA 115 - H GLN 101 far 0 78 0 - 9.4-10.5 HA ALA 116 - H GLN 101 far 0 56 0 - 9.7-11.1 HA ALA 115 - H LEU 89 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 2 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 2.1-2.4 445=100, 1111/3.6=49, 431/432=23, 1112/1189=23...(12) HE21 GLN 101 + H LEU 96 OK 39 100 43 91 1.8-4.8 1198/3.8=30, 1194/1183=29, 1201/1188=26, 3.4/1184=24...(14) Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.7-4.1 224/454=84, 466=80, 3.6/469=78, 3.0/2032=65...(14) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 100 100 100 100 2.3-2.6 231=94, 235/1136=44, 3.0/474=39, 4.0/1677=24...(21) H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.1 QE PHE 47 - H LEU 89 far 0 87 0 - 5.1-5.9 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 7.7-10.9 H GLU 67 - H LEU 89 far 0 64 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.73: HA LEU 93 + HE21 GLN 101 OK 62 83 88 85 2.3-4.6 3332/1201=28, 2.9/1199=25, 456/1.7=24, 3260/1202=18...(12) HA2 GLY 94 + HE21 GLN 101 OK 29 90 35 92 2.8-5.6 3306/1.7=41, ~3302=36, 3307=29, ~433=26...(13) HA3 GLY 94 - HE21 GLN 101 far 2 92 3 - 4.3-6.9 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 6.3-9.6 Violated in 11 structures by 0.19 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 4 assignments used, quality = 0.92: HA2 GLY 94 + HE22 GLN 101 OK 71 90 83 95 1.9-5.3 1.8/3302=53, 3306=48, 3.0/433=40, 3307/1.7=26...(9) HA LEU 93 + HE22 GLN 101 OK 58 83 75 93 2.8-5.6 455/1.7=54, 3.6/433=35, 3332/1209=27, 5.3/3302=25...(9) HA3 GLY 94 + HE22 GLN 101 OK 39 92 45 95 3.5-6.4 3302=52, 1.8/3306=50, 3.0/433=40, ~3307=20...(10) HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.8-11.0 Violated in 1 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-3.0 467=99, 1793/2.9=51, 3535/1213=48, 3531/1214=47...(21) H GLY 127 - H ALA 102 far 0 96 0 - 9.6-20.3 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 99 100 100 99 2.5-2.8 230=81, 242/2.9=58, 244/3.6=38, 3529/1214=22...(21) H ILE 100 + H ALA 102 OK 67 100 70 96 3.8-4.3 231/457=46, 3.6/2033=31, 3532/1213=23, 3.0/3497=21...(19) Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 5 assignments used, quality = 1.00: HA2 GLY 94 + H LEU 96 OK 86 90 100 96 3.6-4.5 3.6/445=62, 3340/3.8=37, 3.0/432=35, 4.4/1721=33...(11) HA3 GLY 94 + H LEU 96 OK 84 92 98 94 3.8-4.7 3.6/445=62, 3.0/432=35, 4.4/1721=33, 6.5=22...(10) HA LEU 93 + H LEU 96 OK 81 83 100 97 3.0-3.7 3332/1188=48, 3330/1185=47, 3274/3.6=38, 3260/1189=32...(10) HA LEU 62 - H LEU 96 far 0 98 0 - 8.8-10.2 HA VAL 104 - H LEU 96 far 0 71 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.50: HA GLN 101 + H LEU 96 OK 50 100 50 100 4.7-6.3 3331/1188=74, 3521=70, 3509/3.8=70, 2.9/468=67...(13) Violated in 19 structures by 0.78 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.8-7.5 HA ARG 103 - H GLU 99 far 0 68 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + H GLU 99 OK 100 100 100 100 2.7-2.9 2.5/1190=85, 5.6=66, 1.8/3444=64, 3.8/1191=35...(12) HD2 PRO 97 + H GLU 99 OK 73 83 90 98 5.0-5.8 3.6/1190=70, 3.0/1191=40, 5.5/3444=35, 5.5/3445=34...(13) HA GLU 54 - H GLU 99 far 0 99 0 - 8.6-10.4 QA GLY 128 - H GLU 99 far 0 100 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.7-4.1 453=100, 454/224=91, 469/3.6=86, 2032/3.0=76...(14) H GLY 127 - H GLU 99 far 0 100 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.8-3.0 457=93, 2.9/1793=47, 1213/4.1=44, 1214/3531=42...(21) H GLY 106 - H GLN 101 far 0 78 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.22: H LEU 96 + H GLN 101 OK 22 100 23 100 5.5-6.2 462/2.9=66, 1188/1140=64, 1183/4109=58, 1189/1141=53...(12) QD PHE 92 - H LEU 89 poor 17 77 23 - 5.5-6.4 QD PHE 92 - H GLN 101 far 0 93 0 - 8.3-9.1 Violated in 20 structures by 0.98 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.93: HA PRO 98 + H GLN 101 OK 93 100 95 98 3.2-4.4 3438=67, 3437/467=31, 3.6/453=31, 3435/454=29...(16) HA LEU 86 - H LEU 89 far 6 51 13 - 4.3-5.1 HA GLU 99 - H GLN 101 far 0 96 0 - 4.8-5.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-6.9 Violated in 20 structures by 0.57 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.49: HD3 PRO 112 + H LEU 89 OK 49 51 100 95 3.0-4.1 2.3/3811=55, 2.3/3813=47, 411/404=41, 3758/4.0=25...(9) HA LEU 84 - H LEU 89 far 4 74 5 - 4.8-6.5 HA LEU 93 - H GLN 101 far 0 65 0 - 6.1-6.8 HA ARG 66 - H LEU 89 far 0 64 0 - 6.4-7.8 HA2 GLY 94 - H GLN 101 far 0 98 0 - 6.8-8.6 HA LEU 62 - H LEU 89 far 0 87 0 - 7.0-8.1 HA VAL 104 - H GLN 101 far 0 87 0 - 7.0-7.6 HA3 GLY 94 - H GLN 101 far 0 78 0 - 7.7-9.7 HA LEU 93 - H LEU 89 far 0 51 0 - 8.1-8.9 HA3 GLY 94 - H LEU 89 far 0 62 0 - 8.1-9.5 HA GLU 113 - H LEU 89 far 0 68 0 - 8.2-9.1 HA2 GLY 94 - H LEU 89 far 0 83 0 - 9.2-10.4 HA LYS 80 - H LEU 89 far 0 81 0 - 9.6-12.5 Violated in 1 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.6-5.2 3168/3.0=85, 3185/4.8=51, 3238/1133=49, ~3192=45...(6) HD2 ARG 66 - H LEU 89 far 0 97 0 - 7.5-11.0 HA CYS 69 - H LEU 89 far 0 90 0 - 8.5-10.5 Violated in 1 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/454=65, 3.0/1136=60, 3.2/1677=44...(20) HA PRO 112 - H LEU 89 far 0 62 0 - 4.7-5.5 HA PHE 92 - H LEU 89 far 0 83 0 - 6.9-7.4 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.3-8.8 HA GLN 105 - H GLN 101 far 0 63 0 - 7.9-8.9 HA PHE 92 - H GLN 101 far 0 98 0 - 9.7-10.7 Violated in 19 structures by 0.01 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.9-4.3 656/1194=76, 3523=71, 4089/3.4=71, 477/1.7=66...(24) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 2 100 3 - 4.9-7.1 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 7.8-10.6 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 8.7-9.5 Violated in 20 structures by 1.49 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 2.7-5.4 475/1.7=87, 656/3.4=79, 4089/3.4=79, 5.8=64...(21) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 5.9-12.3 Violated in 3 structures by 0.06 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 + HE22 GLN 101 far 2 100 3 - 5.2-7.9 HA ARG 103 + HE22 GLN 101 far 0 85 0 - 7.4-11.5 HA GLU 99 + HE22 GLN 101 far 0 96 0 - 9.6-10.4 Violated in 20 structures by 2.02 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 3.7-6.3 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 poor 18 81 23 - 1.9-9.6 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.9-4.7 4109/1194=75, 4105/3.4=69, 2.9/475=67, 1135/4.6=65...(23) H ALA 116 - HE21 GLN 101 far 0 100 0 - 9.3-11.7 Violated in 2 structures by 0.01 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 5.3-5.9 481/1.7=95, 4109/3.4=88, 4105/3.4=84, 1135/4.6=81...(21) H ALA 116 - HE22 GLN 101 far 0 100 0 - 8.7-13.2 H LEU 89 - HE22 GLN 101 far 0 99 0 - 9.9-12.5 Violated in 18 structures by 0.18 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 6.0-7.0 Violated in 20 structures by 2.32 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 63 83 100 77 2.9-3.7 3438/467=26, 3437=24, 3448/2.9=22, 5.3/2033=17...(9) HA GLU 99 - H ALA 102 far 0 97 0 - 4.2-4.7 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 98 2.4-2.7 226=38, 495/637=32, 3568/3569=29, 244/738=28...(20) H ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.3 H TRP 72 - H GLU 41 far 0 62 0 - 6.4-8.7 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.9-2.5 491=99, 1232/4.4=41, 529/4.8=31, 7.0/500=15...(10) HE21 GLN 107 + H ARG 108 OK 41 73 78 72 2.8-6.1 508/3.6=29, 6.5=19, 6.7/491=18, 506/5.9=15...(11) H SER 111 - H ARG 108 far 0 99 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 104 + HE22 GLN 107 OK 95 100 95 100 1.9-5.6 489/1.7=78, 3588/2.3=66, 3571=57, 3.6/512=49...(14) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 6.2-16.1 Violated in 2 structures by 0.09 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.9-4.2 488/1.7=75, 3588/2.3=64, 3573=49, 3.0/1238=37...(15) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 7.9-17.8 HA3 GLY 110 - HE21 GLN 107 far 0 71 0 - 9.7-13.1 Violated in 1 structures by 0.01 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 93 2.4-2.7 4.5=64, 4.5/509=30, 524/528=29, 3.6/527=22...(8) H ALA 102 - H GLN 107 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.88: H ARG 108 + H GLN 107 OK 88 99 100 88 1.9-2.5 487=57, 4.4/1232=35, 4.8/529=26, 500/7.0=12...(11) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.7 4.5=100 HE21 GLN 107 + H GLY 106 OK 68 73 98 95 2.7-4.6 506/2.5=55, ~503=54, 6.7/490=34, 508/6.0=28...(8) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-2.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.6-2.9 637=100, 2.9/1219=49, 728/3577=38, 486/495=33...(17) H ALA 115 - H GLN 105 far 0 73 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.7-4.1 486/637=73, 3.6/513=57, 1794/1218=49, 244/516=40...(16) H ILE 100 - H GLN 105 far 0 95 0 - 7.5-8.0 Violated in 1 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 102 + HE21 GLN 105 OK 87 100 88 100 2.1-6.0 1591=92, 1588/2.3=85, 1587/3.8=74, 497/1.7=71...(12) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 6.1-9.6 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.2-11.3 Violated in 13 structures by 0.38 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.83: HA ALA 102 + HE22 GLN 105 OK 83 98 85 100 2.4-7.0 1588/2.3=88, 496/1.7=84, 1587/3.8=78, ~4097=65...(12) HA PRO 98 - HE22 GLN 105 far 6 83 8 - 5.6-10.7 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 7.8-12.7 Violated in 7 structures by 0.28 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 3.5-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 7.9-8.6 Violated in 20 structures by 4.97 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.76: HA GLN 105 + H ARG 108 OK 76 95 100 80 3.2-4.3 3632/4.3=47, 3638/6.2=29, 3637/6.2=28, 7.0/491=22 QA GLY 127 - H ARG 108 far 0 85 0 - 8.4-21.3 HA ILE 100 - H ARG 108 far 0 73 0 - 9.2-10.3 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.9-10.5 Violated in 1 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.68: HD2 PRO 109 + H ARG 108 OK 68 78 100 87 2.5-3.5 4.8=54, 2.3/1247=47, 3939/1251=16, 7.9/491=12...(9) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.97: QA GLY 106 + HE22 GLN 107 OK 97 100 98 99 3.3-4.8 506/1.7=80, ~1232=59, 4.3/504=48, 5.3/512=40...(10) QA GLY 127 - HE22 GLN 107 far 4 87 5 - 2.5-17.9 HA ALA 115 - HE22 GLN 107 far 2 95 3 - 5.3-9.3 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 6.2-8.5 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 7.0-8.8 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.6-12.5 Violated in 3 structures by 0.08 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 4.5-5.6 508/1.7=91, 5.6=71, ~1232=58, 4.3/503=57...(9) HA LEU 122 - HE22 GLN 107 far 4 76 5 - 5.8-7.9 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.0-9.1 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 9.4-11.4 Violated in 10 structures by 0.13 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.99: QA GLY 106 + HE21 GLN 107 OK 99 100 100 99 2.6-5.0 503/1.7=75, ~1232=57, 4.3/508=52, 3611=40...(12) HA GLN 105 - HE21 GLN 107 far 9 89 10 - 4.8-7.5 QA GLY 127 - HE21 GLN 107 far 2 97 3 - 3.9-19.4 HA ALA 115 - HE21 GLN 107 far 2 83 3 - 5.2-8.5 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 7.0-9.5 Violated in 12 structures by 0.20 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.84: HA ARG 103 + HE21 GLN 107 OK 74 100 90 83 3.4-5.3 5.4/489=46, 3.0/1238=32, ~1243=27, 4.9/1240=20 HA LEU 118 + HE21 GLN 107 OK 37 99 43 87 4.6-7.4 3.0/1239=64, 887/3915=48, 886/3920=29 Violated in 7 structures by 0.09 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 97 99 100 98 2.9-4.6 504/1.7=65, 5.6=51, 4.3/506=47, ~1232=46...(12) HA ARG 108 - HE21 GLN 107 far 7 87 8 - 4.8-8.3 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 5.5-8.9 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.8-12.1 Violated in 4 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.9-4.6 3.6/528=74, 4.5/490=65, 3.6/1235=52, 1216/6.8=40...(10) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.8-12.7 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.53: H GLN 105 + HE22 GLN 107 OK 53 92 63 92 4.6-7.4 3.6/488=68, 5.3/503=44, 4.4/1243=26, 6.3/1243=19...(6) Violated in 16 structures by 0.70 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.6-4.0 1594=69, 1587/1216=63, 2.1/1218=54, 3.6/495=46...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 7.6-8.5 HA GLU 99 - H GLN 105 far 0 97 0 - 8.2-9.0 Violated in 3 structures by 0.02 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.7 QA GLY 127 - H GLN 105 far 0 97 0 - 8.5-18.5 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.6 3.6=100 HA2 GLY 94 - H GLN 105 far 0 95 0 - 7.7-11.1 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.6-4.8 738/637=66, 244/495=47, 3331/1220=42, 4.8/1218=40...(7) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.4-6.3 Violated in 2 structures by 0.03 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.0-4.5 5.2=87, 460/2.3=82, ~1215=58, ~3605=55...(6) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.0-10.6 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.3-15.6 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 9.5-14.9 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.71: HD3 ARG 108 + HE21 GLN 105 OK 71 99 90 80 3.3-6.6 3637/517=67, 3640/7.3=38 Violated in 8 structures by 0.25 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 1.9-5.9 5.2=100 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.2-10.6 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 9.3-16.0 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.6-17.1 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 9.8-16.7 Violated in 2 structures by 0.03 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.31: HA LEU 93 + HE22 GLN 105 OK 31 97 35 92 5.2-12.2 881/1231=73, 3.9/1230=71 HA3 GLY 94 - HE22 GLN 105 far 2 92 3 - 6.3-12.9 Violated in 19 structures by 1.74 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLY 106 OK 98 98 100 100 4.4-5.5 1587/4.0=78, 513/4.5=67, 1588/4.3=65, 1586/5.2=52...(7) HA GLU 99 - H GLY 106 far 0 97 0 - 9.2-10.1 HA PRO 98 - H GLY 106 far 0 83 0 - 9.5-10.5 Violated in 12 structures by 0.11 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 6.9-19.6 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 96 3.5-4.0 528/490=76, 6.9=47, 3588/6.7=34, 7.2/522=33...(6) QA GLY 128 - H GLY 106 far 0 78 0 - 6.9-22.7 HD2 PRO 126 - H GLY 106 far 0 99 0 - 9.4-18.8 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 2.9=100 HA ARG 108 - H GLN 107 far 12 71 18 - 4.1-4.7 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 6.9-7.8 Violated in 20 structures by 3.40 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.91: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.5=100 HA GLN 105 + H GLN 107 OK 50 100 55 90 3.6-4.7 3.6/490=39, 500/491=29, 3.0/509=29, 5.4/528=21...(11) QA GLY 127 - H GLN 107 far 0 100 0 - 6.7-20.4 QA GLY 121 - H GLN 107 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 2.9-3.6 2.3/1235=49, 3.6/509=41, 3588/1232=40, 524/490=35...(12) QA GLY 128 - H GLN 107 far 0 78 0 - 5.8-23.2 HA3 GLY 110 - H GLN 107 far 0 100 0 - 9.7-10.3 HD2 PRO 126 - H GLN 107 far 0 99 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.52: HD3 PRO 109 + H GLN 107 OK 52 97 60 89 4.1-5.6 4.8/491=49, 3616/3.2=48, 1.8/3707=20, 3708=19...(10) Violated in 20 structures by 0.64 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.27: QD ARG 103 + H GLN 107 OK 27 87 43 73 4.7-8.2 7.2/528=36, 6.1/1235=33, 7.6/509=30, 8.6/527=9 Violated in 11 structures by 1.01 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.89: H VAL 119 + H LEU 118 OK 89 100 100 89 2.4-2.8 1310/3.9=27, 1311/3.9=26, 4.6=23, 8.0/574=18...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.6-2.8 599=100, 807/1312=42, 3968/3967=38, 806/3979=38...(15) Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: H ALA 116 + H ALA 117 OK 100 100 100 100 2.4-2.6 631=85, 2.9/1294=51, 1693/1695=42, 982/1295=37...(17) H GLN 59 - H ALA 117 far 0 85 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.4-2.6 1277/3859=33, 1276/1281=26, 3.6/567=26, 4.6=25...(17) H LEU 118 - H ALA 115 far 0 100 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.4-2.6 536=86, 543/534=34, 1269/1280=31, 1268/4.6=30...(22) H GLY 110 - H GLU 114 far 0 100 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.4-2.6 535=99, 534/543=38, 3.0/3875=37, 4.6/1269=35...(22) H GLN 82 - H GLU 113 far 0 87 0 - 7.5-10.5 H LEU 118 - H GLU 113 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.4-2.6 538=81, 560/553=41, 3.9/1261=32, 559/2.9=25...(19) H GLU 113 - H SER 111 far 0 99 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.4-2.6 537=99, 553/560=47, 1261/3.9=37, 2.9/559=29...(21) H GLN 107 - H GLY 110 far 0 92 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + H GLY 110 far 0 100 0 - 6.1-6.5 H LEU 118 + H GLY 110 far 0 98 0 - 8.2-8.8 Violated in 20 structures by 1.06 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 4.6-5.3 566/537=78, 1283/3.9=76, 573/560=73, 3870/1252=52...(16) H GLN 91 - H GLY 110 far 0 90 0 - 9.3-11.2 Violated in 3 structures by 0.02 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.9-4.2 563=100, 1277/3857=62, 534/566=61, 3869/1259=48...(12) H LEU 118 - H SER 111 far 0 100 0 - 7.9-8.4 Violated in 16 structures by 0.10 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.4-3.8 566=100, 534/563=66, 3859/3857=62, 1284/1263=57...(18) H GLN 91 - H SER 111 far 0 73 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.9-4.3 534/535=83, 567/2.9=71, 564=62, 3804/3.6=55...(19) H GLN 91 - H GLU 113 far 0 73 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.6-4.9 634=95, 565/543=71, 2.9/1271=70, 975/2.9=66...(15) H LEU 89 - H GLU 113 far 0 100 0 - 6.3-7.2 H GLN 59 - H GLU 113 far 0 85 0 - 9.4-10.7 Violated in 4 structures by 0.01 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 4.1-4.5 2.9/550=75, 3732/549=68, 572/535=51, 3767/5.0=39...(12) Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 95 100 100 95 3.8-3.9 1.8/549=57, 2.3/3814=31, 3.8/545=28, 3762/550=27...(15) HA LEU 62 - H GLU 113 far 0 83 0 - 7.1-8.6 HA3 GLY 110 - H GLU 113 far 0 87 0 - 7.7-8.2 HA ARG 66 - H GLU 113 far 0 100 0 - 8.6-10.4 HA LYS 80 - H GLU 113 far 0 97 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 111 + H GLU 113 OK 90 92 100 98 4.1-4.6 1.8/550=72, 2.9/545=47, 3733/549=43, 3725=27...(13) HA GLN 82 - H GLU 113 far 0 68 0 - 6.5-9.8 HA GLN 59 - H GLU 113 far 0 76 0 - 7.5-9.2 HA PHE 92 - H GLU 113 far 0 93 0 - 9.2-10.2 HB3 SER 79 - H GLU 113 far 0 87 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 2.3/3814=44, 3771/1268=43, 3815=42, 1.8/547=42...(15) HA ALA 63 - H GLU 113 far 0 71 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.98: HB2 SER 111 + H GLU 113 OK 98 100 100 98 2.4-3.8 3736=69, 2.9/545=49, 3763/549=46, 1.8/548=37...(11) Violated in 0 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.9-4.2 2.3/1261=67, 560/537=67, 3856/3857=45, 2.3/3702=44...(16) Violated in 20 structures by 0.23 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: HB2 SER 111 + H SER 111 OK 99 100 100 99 3.3-3.9 4.0=81, 1.8/557=69, 3734/4.8=32, 3728/4.8=32...(8) HA ARG 108 - H SER 111 far 0 100 0 - 6.0-6.4 HA GLN 107 - H SER 111 far 0 90 0 - 9.7-10.3 Violated in 11 structures by 0.09 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 5.6-6.0 HA GLU 85 + H SER 111 far 0 98 0 - 6.7-8.9 Violated in 20 structures by 1.57 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.7-2.9 4.0=92, 1.8/554=79, 3722/3.5=50, 3739/1261=35...(10) HA PRO 112 - H SER 111 far 0 93 0 - 5.0-5.1 HA GLN 105 - H SER 111 far 0 83 0 - 8.7-10.3 HA PHE 92 - H SER 111 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HA3 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.3 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.9-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 7.1-7.4 HA VAL 104 - H SER 111 far 0 85 0 - 8.4-9.5 HA GLU 81 - H SER 111 far 0 89 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.8-5.0 2.9/537=96, 5.7=74, ~3722=50, 3730/3.0=40...(10) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 109 + H GLY 110 OK 92 97 100 96 3.6-3.6 3693=75, 553/537=33, 3711/3.0=29, 573/540=15...(12) Violated in 20 structures by 0.51 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.95: HA2 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 3.0=100 HA ARG 108 + H GLY 110 OK 50 85 100 58 3.7-4.0 4.8/560=31, 6.7=13, 3.0/1256=12, 5.7/1256=11 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: HA3 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.6-6.9 HA VAL 104 - H GLY 110 far 0 85 0 - 7.0-7.9 HA GLU 113 - H GLY 110 far 0 87 0 - 9.2-9.5 HA2 GLY 94 - H GLY 110 far 0 63 0 - 9.4-11.8 QA GLY 128 - H GLY 110 far 0 78 0 - 9.5-25.4 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.9-4.2 541=94, 3857/1277=60, 566/534=58, 1259/3869=46...(12) Violated in 20 structures by 0.17 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.9-4.3 543=80, 535/534=74, 2.9/567=63, 3.6/3804=50...(19) H GLY 110 + H ALA 115 OK 60 97 63 100 4.6-5.3 537/566=58, 3.9/1283=58, 3693/573=53, 540=48...(16) Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.5-2.7 630=61, 982/2.9=50, 2.9/1285=41, 3874/3.6=37...(19) H LEU 89 - H ALA 115 far 0 100 0 - 7.9-8.9 H GLN 59 - H ALA 115 far 0 85 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.4-3.8 542=86, 563/534=61, 3857/3859=57, 1263/1284=52...(18) H GLN 107 - H ALA 115 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.95: HA GLU 113 + H ALA 115 OK 95 100 95 100 4.5-5.0 3.6/534=70, 3842/1285=59, 2.9/543=54, 3837/1288=40...(15) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.7-5.9 HA3 GLY 110 - H ALA 115 far 0 87 0 - 6.5-6.9 HA VAL 104 - H ALA 115 far 0 100 0 - 7.6-8.6 HA LEU 62 - H ALA 115 far 0 83 0 - 8.7-9.9 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.8-10.9 Violated in 20 structures by 0.71 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 7.7-9.4 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.8 2.9=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.1-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 5.7-6.7 HA GLN 59 - H ALA 115 far 0 99 0 - 8.1-9.5 HA GLN 105 - H ALA 115 far 0 73 0 - 9.5-10.9 QA GLY 121 - H ALA 115 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.9-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.2-5.6 HA3 GLY 110 - H GLU 114 far 0 71 0 - 6.8-7.2 HA LEU 62 - H GLU 114 far 0 95 0 - 8.9-10.2 HA VAL 104 - H GLU 114 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.5-4.8 2.9/563=88, 545/535=73, 4.8/3803=47, ~3857=45...(14) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.70: HA PRO 109 + H ALA 115 OK 70 100 70 100 4.7-5.6 2.3/1283=89, 2.3/3704=68, 3856/3859=58, 553/566=58...(13) Violated in 20 structures by 0.76 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 2 assignments used, quality = 0.78: H LEU 118 + H ALA 117 OK 78 100 100 78 2.4-2.6 1694/1695=38, 4.5=17, 3912/1293=16, 531/8.0=12...(12) H GLU 114 - H ALA 117 far 0 98 0 - 4.6-5.2 Violated in 16 structures by 0.06 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.40: HA GLU 113 + H ALA 117 OK 40 71 58 97 4.3-5.4 1623/1294=76, 975/533=52, 5.4/577=39, 3837/1299=29...(8) HD3 PRO 58 - H ALA 117 far 0 99 0 - 6.9-7.8 HA VAL 104 - H ALA 117 far 0 68 0 - 7.6-9.0 QA GLY 128 - H ALA 117 far 0 92 0 - 8.0-21.4 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.0-9.7 Violated in 20 structures by 0.90 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 72 73 100 99 3.8-4.1 2.1/1295=70, 3.6/533=58, 5.0/1294=36, 5.4/577=29...(13) HA LEU 89 - H ALA 117 far 0 76 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.67: HA GLU 114 + H ALA 117 OK 67 73 100 91 3.3-3.7 2.5/1292=41, 3874/533=41, 5.0/1295=32, 5.4/575=26...(8) HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.1-7.8 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.4-9.1 Violated in 2 structures by 0.01 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA3 GLY 57 - H ALA 117 far 0 81 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.85: H ARG 44 + H ALA 42 OK 85 87 100 97 4.0-4.6 160/3.6=61, 121/4.7=49, 716/5.8=36, 5.9/700=35...(9) Violated in 8 structures by 0.07 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 3.0=100 HA3 GLY 39 + H ALA 42 OK 41 97 60 70 3.2-4.8 1504/2.9=31, ~1510=20, ~646=14, 1511/6.4=11...(9) HA ALA 43 - H ALA 42 far 0 100 0 - 5.0-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.3-5.2 3973/1312=86, 2.2/627=80, 131=67, 3977/3979=64...(12) Violated in 5 structures by 0.03 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.96: HA ALA 115 + H VAL 119 OK 81 99 98 84 3.6-4.3 586/531=45, 3942/4.9=33, 3937/4.9=30, 3883/3969=19...(6) HA ALA 116 + H VAL 119 OK 79 87 100 91 3.5-3.9 3960/3967=33, 624/599=25, 3883/3969=25, 117/627=24...(13) HA GLN 59 - H VAL 119 far 0 95 0 - 8.2-9.4 QA GLY 127 - H VAL 119 far 0 71 0 - 8.7-16.0 QA GLY 106 - H VAL 119 far 0 98 0 - 9.4-10.5 HA LEU 89 - H VAL 119 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 119 far 0 71 0 - 8.0-9.9 HA3 GLY 57 - H VAL 119 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.97: HA ALA 115 + H LEU 118 OK 97 99 100 97 3.1-3.6 3942/3921=52, 3937/3916=47, 3895=46, 584/531=31...(11) HA ALA 116 + H LEU 118 OK 21 87 25 97 4.3-4.9 3.6/574=66, 3895=35, 5.0/1694=35, 584/531=30...(14) QA GLY 127 - H ARG 123 far 0 27 0 - 7.1-12.2 HA ALA 116 - H ARG 123 far 0 35 0 - 8.0-9.2 HA GLN 59 - H LEU 118 far 0 95 0 - 8.5-9.8 QA GLY 127 - H LEU 118 far 0 71 0 - 8.7-17.8 HA ALA 115 - H ARG 123 far 0 45 0 - 9.4-10.7 QA GLY 106 - H LEU 118 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 7 100 8 - 5.7-12.2 QA GLY 106 - H GLY 127 far 0 65 0 - 7.3-20.6 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.8-4.3 2.9/605=72, 590=68, 4.0/1336=41, 1337/1334=39...(10) Violated in 8 structures by 0.04 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.3 589=99, 605/2.9=85, 1336/4.0=53, 4.5/1339=51...(10) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 100 2.6-3.7 609=95, 2.9/608=35, 5.0/3079=32, 1300/4.0=27...(16) H LEU 118 - H ARG 124 far 0 89 0 - 9.3-11.2 Violated in 2 structures by 0.03 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: H GLY 121 + H LEU 122 OK 99 100 100 99 2.3-2.4 617=82, 1319/1326=34, 1318/1324=33, 597/594=29...(14) H VAL 104 - H LEU 122 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.2-2.7 603=75, 3985/3.0=34, 3989/1324=29, 4.6/1326=27...(14) H LEU 118 - H LEU 122 far 0 89 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-4.1 597/592=82, 3.6/616=69, 2.9/614=67, 3614/2.5=61...(12) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.4-2.8 597=100, 1494/1493=45, 1496/1495=43, 594/592=36...(16) Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + H ASP 120 OK 99 100 100 99 2.4-2.8 596=79, 1493/1494=39, 1495/1496=36, 592/594=30...(15) H ALA 115 - H ASP 120 far 0 73 0 - 7.7-8.3 H VAL 104 - H ASP 120 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.6-2.8 532=91, 3969/807=39, 3979/806=35, 3967/3968=35...(15) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD2 PRO 97 - H ALA 55 far 0 83 0 - 6.9-8.4 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 55 far 0 68 0 - 9.6-11.2 HA HIS 51 + H ALA 55 far 0 92 0 - 10.0-10.4 Violated in 20 structures by 5.21 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-2.7 593=96, 3.0/3985=48, 1326/4.6=33, 1327/4.6=31...(14) HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.5-7.8 H LEU 122 - H LEU 118 far 0 46 0 - 5.7-6.2 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.8-10.6 HE21 GLN 101 - H LEU 118 far 0 26 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.91: HA ARG 124 + H GLU 125 OK 91 97 100 94 2.1-3.5 3.6=67, 2.9/589=38, 3.0/1336=33, 573/4.5=27...(8) Violated in 5 structures by 0.08 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=98, 4083/3.0=75, ~4082=66, 4.8/1334=60...(10) HA GLU 54 - H GLU 125 far 0 57 0 - 9.3-13.7 HA VAL 104 - H GLU 125 far 0 100 0 - 9.6-14.4 HD3 PRO 58 - H GLU 125 far 0 93 0 - 9.9-13.3 Violated in 3 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 91 93 100 98 2.3-3.5 3.6=81, 2.9/609=48, 4034/5.2=22, 1232/5.2=22...(12) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 99 2.6-3.7 591=90, 608/2.9=34, 3079/5.0=30, 4.0/1300=28...(16) H ARG 108 - H LEU 118 far 0 43 0 - 7.6-8.6 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-11.2 Violated in 2 structures by 0.03 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 3.4-4.0 4031/3.4=57, 614/593=54, 4027/612=48, 4032/4043=44...(11) HA GLU 125 - H ARG 123 far 0 85 0 - 5.6-8.4 HA ASP 120 - H LEU 118 far 0 45 0 - 6.6-7.2 HA GLU 125 - H LEU 118 far 0 34 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 122 + H ARG 123 OK 95 100 100 95 3.2-3.6 3.6=58, 3.0/593=44, 3.0/1884=25, 3.0/1881=24...(12) HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 2.9=100 HA LEU 122 - H LEU 118 far 0 46 0 - 7.8-8.6 HA GLN 107 - H LEU 118 far 0 37 0 - 7.8-10.3 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.3-10.6 HA ARG 108 - H LEU 118 far 0 46 0 - 8.6-9.4 HA ARG 123 - H LEU 118 far 0 38 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.5-4.6 2.5/3565=79, 2.5/3563=76, 1235/2.9=76, 5.1=74...(19) QD ARG 123 - H LEU 118 far 0 45 0 - 7.5-9.6 Violated in 4 structures by 0.01 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 4.0-4.5 3.6/592=74, 2.9/594=61, 610/593=61, 3.0/1323=55...(18) HA GLU 125 - H LEU 122 far 3 68 5 - 5.1-10.3 Violated in 1 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.7-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 6.9-13.3 HA ALA 115 - H LEU 122 far 0 63 0 - 7.9-8.6 QA GLY 106 - H LEU 122 far 0 95 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 3.0-3.7 4006/3995=55, 4002/1324=50, 3963=49, 621/592=41...(13) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.4 592=100, 1326/1319=39, 1324/1318=39, 594/597=34...(14) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 118 + H GLY 121 OK 96 99 100 97 3.2-3.6 1857=65, 4004/1318=35, 4.6/1320=30, 3.0/3907=28...(12) HA3 GLY 57 - H GLY 121 far 0 99 0 - 7.4-9.1 HA ARG 103 - H GLY 121 far 0 87 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 HA ALA 115 - H GLY 121 far 0 83 0 - 7.1-7.8 QA GLY 127 - H GLY 121 far 0 97 0 - 8.2-14.1 HA GLN 59 - H GLY 121 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 3.8-4.3 3.6/597=77, 616/592=74, 4002/1318=54, 3.2/1321=53...(17) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 116 + H ASP 120 OK 95 100 100 95 3.6-4.2 3960/3968=53, 1759/806=51, 5.4/625=35, 3959/807=33...(9) HA ALA 115 - H ASP 120 far 0 89 0 - 6.0-6.6 Violated in 5 structures by 0.03 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.76: HA ALA 117 + H ASP 120 OK 76 87 100 87 3.5-3.8 3900/1496=41, 3899/4.1=34, 3905=34, 5.4/624=24...(8) Violated in 18 structures by 0.14 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.2-5.4 2.9/599=89, 1761/3979=59, 5.9=49, 5.8/1312=46...(9) HA GLU 125 - H VAL 119 far 0 68 0 - 9.2-14.4 Violated in 20 structures by 0.63 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.71: HZ PHE 92 + H VAL 119 OK 71 71 100 100 4.1-5.0 2.2/582=68, 3976/3979=65, 3972/1312=62, 3966/3967=43...(12) HE22 GLN 107 - H VAL 119 far 2 89 3 - 5.4-8.9 HE22 GLN 59 - H VAL 119 far 0 100 0 - 5.6-7.2 QD PHE 92 - H VAL 119 far 0 100 0 - 6.4-7.4 H LEU 96 - H VAL 119 far 0 87 0 - 9.6-10.7 Violated in 9 structures by 0.09 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 92 + H ASP 120 OK 99 100 100 100 4.8-5.4 174/807=84, 181/806=81, 117/624=76, 3966/3968=54...(8) HE22 GLN 59 + H ASP 120 OK 40 65 90 67 4.3-6.0 3892/624=35, 868/625=31, 855/8.0=18, 3966/3968=10 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.5-2.7 565=100, 2.9/982=55, 1285/2.9=46, 3.6/3874=41...(19) H ARG 70 + H LEU 68 OK 41 65 80 79 3.6-4.6 196/3.6=33, 194/4.7=27, 195/4.6=24, 991/4.8=14...(9) H GLY 121 - H ALA 116 far 0 90 0 - 7.4-8.1 H VAL 104 - H ALA 116 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.4-2.6 533=100, 1294/2.9=55, 1695/1693=47, 1295/982=42...(17) H ALA 61 - H ALA 116 far 0 73 0 - 8.8-9.9 H GLY 94 - H ALA 116 far 0 97 0 - 9.2-10.9 H GLU 90 - H ALA 116 far 0 87 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.6-4.9 544=100, 543/565=72, 1271/2.9=71, 2.9/975=67...(15) H GLY 110 - H ALA 116 far 0 99 0 - 7.2-7.8 Violated in 2 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 14 93 15 - 1.9-9.6 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.6-2.9 494=97, 1219/2.9=48, 3577/728=38, 495/486=32...(17) H GLY 39 - H GLU 41 far 13 85 15 - 3.7-5.8 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA2 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + H GLY 39 OK 99 99 100 100 2.6-3.0 2.9=100 HA ALA 42 - H GLY 39 far 0 97 0 - 4.5-7.9 HA ALA 43 - H GLY 39 far 0 78 0 - 6.4-9.5 HA LEU 68 - H GLY 39 far 0 100 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 93 2.6-2.8 2.0/645=39, 5.0=37, 4.4/642=27, 1476/643=26...(12) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 3.8-4.2 1501/2.9=65, 1506/2.9=64, 1559=55, 1.8/1561=53...(18) Violated in 20 structures by 0.21 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.1-4.7 1.8/643=77, 4.4/640=68, 1550/641=61, 1498/4.8=46...(6) HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 2.3-3.9 1.8/642=84, 1476/640=73, 1483/4.8=39, 7.7=29 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.6-4.4 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.6-6.5 HG3 GLU 67 - H GLY 39 far 0 81 0 - 9.1-17.9 Violated in 8 structures by 0.02 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.8-3.0 2.0/640=77, 3/3.5=60, 4.8=52, 1526/646=36...(14) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 2.8-4.4 3.9=90, 2.9/640=63, 2.2/2529=31, 1503/2.9=22...(12) HB2 GLU 41 - H GLY 39 far 0 100 0 - 5.1-8.5 HG LEU 68 - H GLY 39 far 0 96 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 42 + H GLY 39 OK 98 99 100 99 2.3-4.9 1504/2.9=69, 1510/2.9=66, 1517/3.9=57, 1526/4.8=54...(8) Violated in 3 structures by 0.03 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.80: HD1 TRP 72 + H ARG 44 OK 80 100 80 100 3.2-6.0 54=87, 223/3.5=82, 52/128=56, 226/4.0=55...(9) HZ PHE 47 - H ARG 44 far 0 100 0 - 8.0-10.3 Violated in 13 structures by 0.46 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.22: HD1 TRP 72 + HE ARG 44 OK 22 97 23 99 3.4-8.4 1832/2.9=53, 226/4.7=51, 52/650=46, ~253=43...(8) HZ PHE 47 - HE ARG 44 far 0 99 0 - 6.4-11.9 H LEU 86 - HE ARG 44 far 0 100 0 - 8.7-14.2 Violated in 17 structures by 2.45 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.48: HA GLU 41 + HE ARG 44 OK 48 100 60 80 1.9-7.1 52/648=52, 128/6.9=34, 130/7.0=34, ~2662=2 Violated in 13 structures by 0.82 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 5.8-12.2 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.9-14.4 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 + HE ARG 44 far 11 65 18 - 4.6-12.5 HB2 PRO 38 + HE ARG 44 far 0 65 0 - 8.2-14.8 HB2 MET 83 + HE ARG 44 far 0 83 0 - 9.5-14.3 Violated in 17 structures by 2.79 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HE ARG 44 far 3 55 5 - 5.2-11.7 Violated in 20 structures by 4.33 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HE ARG 44 far 2 46 5 - 5.2-11.7 Violated in 20 structures by 4.31 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.1-3.6 4.0=100 ?HB3 LEU 73 - HE ARG 44 far 4 86 5 - 5.2-11.7 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.9-5.2 3.0/397=90, 3.0/662=72, 4.8/664=70, 6.3=49...(14) Violated in 20 structures by 0.14 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.4-3.5 2.1/664=91, 2.1/1961=63, 1962=55, 1170/3.0=52...(15) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.0-5.7 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 99 4.1-4.5 675/397=73, 3.0/658=58, 2508/2532=41, 6.3/664=37...(11) HB2 CYS 49 - H ARG 46 poor 12 60 20 - 5.3-7.9 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.8-4.5 3.6/126=78, 2.9/127=71, 1847=63, 1846/397=51...(18) HB3 TRP 72 - H ARG 46 far 0 65 0 - 5.8-8.4 QB PRO 40 - H ARG 46 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.1-2.2 3.3=63, 2.1/661=36, 2.1/666=32, 4.0/397=26...(14) HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 45 + H ARG 46 OK 96 97 100 99 2.7-3.7 1.8/667=64, 1872=50, 685/126=48, 3.1/671=37...(14) QB ARG 48 - H ARG 46 far 0 89 0 - 4.4-5.5 Violated in 11 structures by 0.15 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.91: QG ARG 46 + H ARG 46 OK 84 85 100 99 2.5-4.0 2.1/664=77, 2.1/661=52, 4.3=44, 4.4/397=31...(14) HG LEU 45 + H ARG 46 OK 42 95 45 98 1.9-5.2 3.0/665=50, 686/126=46, 3.0/667=45, 2.1/671=41...(14) QG ARG 48 - H ARG 46 far 0 97 0 - 4.3-6.8 QB ALA 43 - H ARG 46 far 0 85 0 - 4.3-4.8 Violated in 8 structures by 0.08 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.8-4.3 1.8/665=81, 4.6=53, 687/126=52, 3.1/671=44...(14) Violated in 10 structures by 0.20 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + H ARG 46 far 17 95 18 - 4.4-7.2 Violated in 20 structures by 1.54 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.8-4.8 1952=94, 3.1/665=77, 2.1/671=74, 3.1/667=72...(17) HG LEU 73 - H ARG 46 far 0 65 0 - 9.6-13.0 Violated in 9 structures by 0.14 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 1.8-4.7 3.1/665=76, 2.1/669=73, 3.1/667=71, 5.0=65...(17) QD1 LEU 87 - H ARG 46 far 0 89 0 - 6.4-9.8 QD1 LEU 84 - H ARG 46 far 0 89 0 - 9.6-11.9 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.8-10.7 Violated in 6 structures by 0.06 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 45 + H PHE 47 OK 97 97 100 100 4.1-4.9 3.6/397=87, 1958/132=66, 5.2/677=59, 5.4/676=51...(15) HA ARG 66 - H PHE 47 far 0 68 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 100 2.8-3.3 4.0=76, 1.8/675=71, 2.4/131=50, 742/132=38...(15) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.89: HB3 PHE 47 + H PHE 47 OK 89 89 100 100 2.1-2.2 4.0=80, 1.8/674=75, 2.4/131=52, 662/397=38...(14) HB2 CYS 49 - H PHE 47 far 0 60 0 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 97 3.0-3.7 745/132=48, 1846=42, 1810/674=38, 663/397=34...(12) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.6-8.8 QB PRO 40 - H PHE 47 far 0 83 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.91: QB ARG 46 + H PHE 47 OK 91 93 100 98 2.5-3.0 4.0=74, 3.3/397=55, 5.2/673=21, 5.9/131=20...(14) HB2 LEU 65 - H PHE 47 far 0 99 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 4 out of 6 assignments used, quality = 0.98: QB ALA 43 + H PHE 47 OK 78 96 88 93 4.2-5.1 1627/677=54, 1653/397=40, 4.5/676=40, 1633/2533=36...(7) QG ARG 46 + H PHE 47 OK 68 68 100 99 2.2-4.6 2.1/677=83, 4.4=79, 4.3/397=52, 6.1/673=23...(10) QG ARG 48 + H PHE 47 OK 60 100 65 92 3.5-6.3 747/132=57, 1987/131=33, 6.5=25, 7.4/674=17...(9) HG LEU 45 + H PHE 47 OK 33 99 40 84 4.3-7.0 5.0/397=42, 3.7/673=39, 6.5/677=24, 6.9/676=20...(6) QB ALA 95 - H PHE 47 far 0 98 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 5 97 5 - 4.9-9.0 Violated in 20 structures by 3.20 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 42 + H LEU 45 OK 87 90 100 97 3.2-3.7 1583/685=57, 1581/688=52, 1578=37, 5.4/130=28...(10) HA ALA 43 + H LEU 45 OK 87 100 93 94 3.6-4.8 3.6/124=54, 1584/684=44, 1578=39, 1576/126=28...(8) HA LEU 68 - H LEU 45 far 0 73 0 - 7.6-10.9 HA3 GLY 39 - H LEU 45 far 0 85 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 4.0-5.2 2.1/684=93, 661/126=68, 7.1=35, 1170/5.8=35...(14) HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.2-10.9 HA LEU 73 - H LEU 45 far 0 100 0 - 9.6-10.9 Violated in 9 structures by 0.03 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 2 65 3 - 5.2-6.8 QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.98: QB ARG 46 + H LEU 45 OK 98 99 100 99 4.0-4.5 664/126=74, 2.1/682=50, 6.1=29, 6.0/688=28...(13) Violated in 20 structures by 0.30 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.0-2.3 1.8/687=66, 4.0=55, 3.0/686=53, 665/126=44...(17) QB ARG 48 - H LEU 45 far 0 89 0 - 4.4-6.0 QB LEU 84 - H LEU 45 far 0 97 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.89: HG LEU 45 + H LEU 45 OK 89 95 95 100 2.8-4.0 1949=62, 2.1/688=51, 3.0/685=49, 2.1/690=49...(14) QG ARG 48 - H LEU 45 far 2 97 3 - 4.1-6.7 QB ALA 43 - H LEU 45 far 0 85 0 - 4.3-4.9 QG ARG 46 - H LEU 45 far 0 85 0 - 4.3-6.2 Violated in 10 structures by 0.22 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.1-3.5 1.8/685=77, 4.0=65, 3.0/686=58, 3.1/688=47...(15) QB ALA 42 - H LEU 45 far 5 63 8 - 4.3-4.9 Violated in 8 structures by 0.01 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.1-4.0 2.1/686=81, 1950=68, 2.1/690=67, 3.1/685=63...(15) Violated in 8 structures by 0.05 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.2 2.1/686=84, 2.1/688=73, 3.1/685=66, 4.5=65...(14) QD1 LEU 87 - H LEU 45 far 0 89 0 - 5.7-8.9 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.2-11.4 Violated in 17 structures by 0.19 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 6.19 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 2.5-4.5 5.0=98, 4.8/124=62, 7.7/688=26, 7.7/690=26...(11) Violated in 2 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.81: HA TRP 72 + H ALA 43 OK 81 99 83 100 4.6-6.6 1632/2.9=94, ~1652=48, ~2633=45, ~2635=41...(9) Violated in 11 structures by 0.25 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.87: QD ARG 46 + H ALA 43 OK 87 90 98 99 4.1-6.1 ~1584=68, ~1627=66, 1580/2.9=50, 1797/3.6=46...(8) HA LEU 73 - H ALA 43 far 0 100 0 - 8.0-10.3 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.5-12.4 Violated in 3 structures by 0.12 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 99 100 100 100 4.9-5.4 2.9/121=83, 4.5/1654=66, ~716=42, ~1655=41...(11) QB PRO 40 + H ALA 43 OK 98 100 100 98 4.3-4.9 2.2/740=80, ~1631=52, 4.8/129=45, 7.1/698=27...(11) HB3 TRP 72 + H ALA 43 OK 64 65 100 98 3.2-5.0 3.0/693=56, 2633/2.9=48, ~2635=45, ~1632=41...(13) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 6 57 10 - 5.0-9.7 Violated in 19 structures by 3.34 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 5.0-7.4 QG ARG 48 - H ALA 43 far 0 97 0 - 7.4-10.0 QG ARG 74 - H ALA 43 far 0 78 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.77: QB ALA 42 + H ALA 43 OK 77 83 100 93 2.6-3.0 3.6=68, 2.1/699=28, 4.6/1654=28, 700/4.7=28...(10) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 42 + H ALA 43 OK 87 90 100 97 3.4-3.5 3.6=75, 2.1/698=66, 5.0/1654=25, 5.4/129=17...(11) HA3 GLY 39 - H ALA 43 far 0 85 0 - 4.5-6.5 HA LEU 68 - H ALA 43 far 0 73 0 - 6.3-9.5 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.1 2.9=85, 698/4.7=19, 727/4.6=17, 5.6/701=12...(8) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.84: HB3 GLU 41 + H ALA 42 OK 84 100 100 84 3.5-4.0 4.6=49, 733/4.6=36, 5.6/700=26, ~1585=19...(7) QB ARG 48 - H ALA 42 far 0 89 0 - 8.7-10.6 Violated in 19 structures by 0.11 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.96: QB PRO 40 + H ALA 42 OK 87 95 100 92 4.6-5.0 5.8/701=51, 6.4=51, 7.1/700=37, 695/4.7=19...(6) HB3 TRP 72 + H ALA 42 OK 68 93 98 75 4.8-5.9 2633/5.8=45, 703/579=32, 730/4.6=13, 695/4.7=12 HA ARG 44 - H ALA 42 far 0 90 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.95: HB3 TRP 72 + H ARG 44 OK 82 99 98 84 2.6-4.5 2633/3.5=46, 3.8/54=38, 2643=21, 702/579=11...(10) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.8-2.9 2.9=100 QB PRO 40 - H ARG 44 far 10 81 13 - 4.5-5.8 QB TYR 52 - H GLU 54 far 0 47 0 - 4.8-5.7 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 3.2-4.9 1.8/706=92, 3.9/710=81, 3.9/708=78, 3.0/709=77...(12) QD ARG 74 - H ARG 44 far 0 98 0 - 7.8-10.2 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.4-5.1 3.9/710=70, 3.9/708=66, 1.8/705=66, 3.0/709=64...(13) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.4-9.0 HB3 ASP 37 - H ARG 44 far 0 95 0 - 7.3-12.7 HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.7-11.7 Violated in 15 structures by 0.15 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.0-4.6 4.8=98, 2.9/710=85, 2.9/708=81, 1.8/709=80...(15) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.2-3.6 4.0=95, 1.8/710=81, 2.9/709=46, 2.9/707=46...(14) QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.1-9.0 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.8-4.6 4.8=97, 2.9/710=84, 2.9/708=80, 1.8/707=79...(14) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.1-9.5 QD2 LEU 65 - H GLU 54 far 0 49 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.85: HB2 ARG 44 + H ARG 44 OK 85 85 100 100 2.1-3.6 4.0=78, 1.8/708=67, 2.9/709=40, 2.9/707=40...(13) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 + H GLU 54 OK 39 98 60 67 4.1-5.7 40/61=26, 2061/6.4=20, 1.8/712=16, 789/7.5=14...(7) HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.6-8.5 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.0-8.1 HD3 PRO 98 - H GLU 54 far 0 99 0 - 7.6-9.2 HA ARG 48 - H ARG 44 far 0 80 0 - 7.8-9.2 HA ARG 66 - H ARG 44 far 0 47 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 3 out of 6 assignments used, quality = 0.65: QD ARG 46 + H ARG 44 OK 40 81 55 89 4.9-6.2 661/127=40, 682/124=35, 694/121=33, 1580/3.6=32...(7) HD3 PRO 97 + H GLU 54 OK 25 76 43 77 4.3-6.2 241/6.4=34, 1.8/711=27, 228/59=25, 3382/6.4=25...(6) HB2 PHE 47 + H ARG 44 OK 23 72 38 84 5.3-6.8 1810/2.9=58, ~1809=46, 7.1/127=19, 1630/716=13 HA LEU 73 - H ARG 44 far 0 53 0 - 7.3-9.0 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.6-11.3 QD ARG 103 - H GLU 54 far 0 92 0 - 9.8-13.6 Violated in 6 structures by 0.07 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.0-2.7 3.2=100 HB3 PRO 97 - H GLU 54 far 0 83 0 - 5.2-6.8 HG LEU 68 - H ARG 44 far 0 51 0 - 5.4-9.9 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 97 2.1-3.6 4.0=66, 1.8/708=39, 4.6/124=32, 2.9/709=23...(13) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.0-9.7 Violated in 4 structures by 0.01 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.3-2.9 1655=85, 2.9/121=49, 1651/54=32, 5.8/715=19...(17) HG LEU 45 - H ARG 44 far 0 79 0 - 4.5-6.6 QG ARG 48 - H ARG 44 far 0 76 0 - 5.5-8.3 QB ALA 95 - H GLU 54 far 0 100 0 - 6.8-8.1 QG ARG 74 - H ARG 44 far 0 60 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.54 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.98: HA GLU 53 + H GLU 54 OK 98 100 100 98 2.1-2.2 3.6=87, 96/4.4=36, 3.0/2097=21, 3.0/2095=20...(12) HA3 GLY 57 - H GLU 54 far 0 65 0 - 6.8-7.5 HA2 GLY 39 - H ARG 44 far 0 53 0 - 7.1-8.8 HA THR 56 - H GLU 54 far 0 87 0 - 7.1-7.5 HA GLU 67 - H ARG 44 far 0 55 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.88: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 3.0=100 HD2 PRO 97 + H GLU 54 OK 32 69 73 65 4.1-5.7 40/6.4=25, 2061/6.4=18, 2.3/1344=16, 789/7.5=12...(7) HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.6-8.5 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.0-8.1 HD3 PRO 98 - H GLU 54 far 0 82 0 - 7.6-9.2 HA ARG 48 - H ARG 44 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 42 + H ARG 44 OK 99 100 100 99 3.7-4.7 3.6/121=58, 3.0/579=53, 5.0/1655=42, 5.4/128=36...(14) HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA LEU 96 - H GLU 54 far 0 80 0 - 5.9-7.0 HA LEU 68 - H ARG 44 far 0 99 0 - 6.1-8.9 HA3 GLY 39 - H ARG 44 far 0 100 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.2 3.6=96, 96/4.4=35, 2182/3.0=22, 3905/4.7=16...(11) HA THR 56 - H GLU 54 far 0 81 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.9 3.5=100 HG LEU 45 - H ARG 44 far 0 99 0 - 4.5-6.6 QG ARG 48 - H ARG 44 far 0 97 0 - 5.5-8.3 QB ALA 95 - H GLU 54 far 0 81 0 - 6.8-8.1 QG ARG 74 - H ARG 44 far 0 81 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.1-9.6 HA2 GLY 94 - H VAL 104 far 0 93 0 - 8.5-11.3 HD2 PRO 126 - H VAL 104 far 0 83 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 4.1-4.8 3591/2.9=85, 3589/728=71, 1609/1676=62, 3356=62...(12) Violated in 6 structures by 0.06 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 3 out of 9 assignments used, quality = 0.99: QQG VAL 104 + H VAL 104 OK 97 97 100 99 1.7-1.9 2.9=89, 1.9/728=60, 1219/637=34, 3578/3.6=24...(13) QD1 LEU 122 + H VAL 104 OK 45 95 90 53 2.5-4.2 4007/3561=17, 4005/737=12, 3994/486=10, 4015/4.3=8...(10) QG2 ILE 100 + H VAL 104 OK 34 87 55 71 3.3-4.6 1676=22, 3.2/737=19, 1609/725=19, 1616/3.0=12...(11) QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.1-6.0 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.1-6.4 QG2 VAL 77 - H GLU 41 far 0 84 0 - 9.0-13.2 QG1 VAL 77 - H GLU 41 far 0 62 0 - 9.7-14.4 QD2 LEU 86 - H GLU 41 far 0 82 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.79: QB ALA 42 + H GLU 41 OK 79 85 100 93 4.0-4.3 700/4.6=42, 5.9=27, 5.6/736=20, 5.6/733=20...(14) HB3 LEU 118 - H VAL 104 far 8 83 10 - 4.5-6.6 QB ALA 102 - H VAL 104 far 3 100 3 - 4.5-5.0 Violated in 20 structures by 0.46 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.89: HB VAL 104 + H VAL 104 OK 89 100 100 89 2.5-2.9 3576=50, 1.9/726=37, 3577/637=29, 3589/725=19...(12) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.1-5.9 HB3 PRO 126 - H VAL 104 far 0 90 0 - 7.6-17.3 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.9-8.9 QB ARG 123 - H VAL 104 far 0 99 0 - 8.1-10.7 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.4-9.8 Violated in 2 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.4-4.7 3561=91, 445/3.6=68, 3.3/3569=68, 3.3/3567=54...(15) HA LEU 73 - H GLU 41 far 0 100 0 - 6.2-9.4 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.9-7.9 QD ARG 46 - H GLU 41 far 0 85 0 - 7.5-9.9 Violated in 1 structures by 0.01 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.94: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.4 3.7=100 HB3 TRP 72 + H GLU 41 OK 23 96 65 37 3.8-5.9 10/3.6=15, 702/4.6=14, 2633/8.4=11, 695/7.8=3 HA ARG 44 - H GLU 41 far 0 87 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.93: HB3 GLU 41 + H GLU 41 OK 93 96 100 98 2.1-3.6 1.8/736=74, 4.0=48, 3.0/734=47, 3.0/735=44...(8) HG2 ARG 103 - H VAL 104 far 3 54 5 - 3.9-4.9 HB ILE 100 - H VAL 104 far 0 83 0 - 4.2-5.5 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.8-11.4 QB ARG 48 - H GLU 41 far 0 71 0 - 9.3-11.9 HG LEU 87 - H GLU 41 far 0 100 0 - 9.8-13.3 Violated in 20 structures by 0.41 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.95: HG2 GLU 41 + H GLU 41 OK 95 100 98 98 1.9-3.5 1.8/735=65, 26/736=65, 3.0/733=55, 5.0=30...(10) QB GLN 107 - H VAL 104 far 0 62 0 - 4.6-7.1 QG GLU 99 - H VAL 104 far 0 68 0 - 6.4-7.7 QG GLU 125 - H VAL 104 far 0 72 0 - 7.7-12.9 HB2 PRO 126 - H VAL 104 far 0 82 0 - 8.0-17.6 Violated in 6 structures by 0.05 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLU 41 + H GLU 41 OK 99 100 100 99 2.1-3.5 1.8/734=78, 3.0/736=64, 3.0/733=61, 5.0=36...(9) HG3 PRO 58 - H VAL 104 far 0 85 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 11 assignments used, quality = 0.94: HB2 GLU 41 + H GLU 41 OK 94 100 100 94 2.3-2.9 1.8/733=63, 26/734=47, 4.0=41, 3.0/735=39...(7) QG PRO 38 - H GLU 41 far 2 98 3 - 3.8-6.8 HB3 PRO 38 - H GLU 41 far 0 71 0 - 4.3-8.3 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.2-6.1 HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.6-7.2 QB GLU 99 - H VAL 104 far 0 81 0 - 7.1-7.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.7-14.6 QG PRO 126 - H VAL 104 far 0 76 0 - 8.0-15.5 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.9-11.0 HB3 PRO 97 - H VAL 104 far 0 64 0 - 8.9-10.6 HG LEU 68 - H GLU 41 far 0 92 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.75: HA ILE 100 + H VAL 104 OK 75 79 100 95 3.7-4.4 1617/1676=46, 3455/4.3=40, 3549/5.6=25, 5.3/3526=25...(13) HA ALA 43 - H GLU 41 far 0 68 0 - 6.6-7.2 Violated in 15 structures by 0.12 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 100 3.2-3.8 3526=69, 244/486=58, 516/637=51, 3501/2.9=40...(14) HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 6.6-8.1 HA GLU 99 - H VAL 104 far 0 65 0 - 6.9-7.6 HA PRO 98 - H VAL 104 far 0 89 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.82: HA PRO 40 + H ALA 43 OK 82 89 100 93 3.2-3.8 1631/2.9=78, 5.3/129=34, 2.2/695=24, 7.5/698=19...(7) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 2.9=100 HA ARG 66 - H ARG 48 far 0 90 0 - 9.6-11.6 HA2 GLY 94 - H ARG 48 far 0 63 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + H ARG 48 OK 99 100 100 99 4.0-4.4 1.8/743=68, 4.6=66, 2.4/137=55, 674/132=51...(11) QD ARG 46 - H ARG 48 far 6 78 8 - 4.2-6.3 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.1-6.1 Violated in 19 structures by 0.21 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.7-3.5 1.8/742=84, 4.6=82, 2.4/137=63, 675/132=59...(12) Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 2.6-4.4 2.1/747=86, 1173/2.9=70, 5.2=55, 5.6/138=37...(10) Violated in 7 structures by 0.02 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.83: HA ARG 44 + H ARG 48 OK 83 87 100 96 3.8-4.9 676/132=59, 1810/742=46, 5.4/1958=42, 1809/743=38...(7) HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.2-10.4 QB PRO 40 - H ARG 48 far 0 92 0 - 9.2-11.5 Violated in 3 structures by 0.02 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.6 3.2=100 HG LEU 87 - H ARG 48 far 0 93 0 - 6.5-9.3 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.1-10.8 HG LEU 86 - H ARG 48 far 0 97 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + H ARG 48 OK 97 99 100 98 1.9-4.0 4.3=58, 2.1/744=52, 763/138=42, ~1173=29...(12) QG ARG 46 - H ARG 48 far 2 76 3 - 4.4-5.9 HG LEU 45 - H ARG 48 far 0 98 0 - 5.3-6.8 QB ALA 43 - H ARG 48 far 0 92 0 - 6.0-7.0 QB ALA 95 - H ARG 48 far 0 96 0 - 7.2-8.2 Violated in 2 structures by 0.03 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.3-5.2 1954=100, 764/1958=74, 6.7/745=32, 7.6/136=25...(8) QD1 LEU 87 - H ARG 48 far 2 98 3 - 5.5-8.3 QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.3-8.0 QD1 LEU 84 - H ARG 48 far 0 98 0 - 8.9-11.3 Violated in 10 structures by 0.13 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 7.0-9.5 QD ARG 46 - H LEU 73 far 0 98 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + H LEU 73 OK 99 100 100 99 3.7-4.1 4.2=70, 228/315=55, 3.8/316=40, 124/6.2=21...(15) QB PRO 40 - H LEU 73 poor 16 63 25 - 4.2-5.7 HD3 ARG 78 - H LEU 73 far 0 99 0 - 9.0-14.2 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.0-14.2 Violated in 20 structures by 0.18 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.96: QB GLN 71 + H LEU 73 OK 96 100 98 99 4.4-5.4 2341/315=72, 5.2/319=42, 6.3=38, 6.0/750=37...(11) HG3 MET 83 - H LEU 73 far 7 95 8 - 5.1-8.2 HG3 PRO 40 - H LEU 73 far 0 68 0 - 6.5-8.4 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.3-9.5 QB GLU 67 - H LEU 73 far 0 92 0 - 8.9-9.7 Violated in 16 structures by 0.45 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.5-3.7 3.8=81, 1.8/753=71, 3.1/1928=52, 3.1/106=50...(21) ?HB3 LEU 73 + H LEU 73 OK 83 92 100 90 2.0-3.6 1907=37, 1920/1928=32, 235/3.0=32, 998/290=28...(7) Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.0-3.6 1906=78, 2649/3.0=73, 1900/3.8=68, 1895/1928=67...(11) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.3-8.6 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.97: HG LEU 73 + H LEU 73 OK 87 100 88 100 1.6-4.6 2.1/1928=60, 2.1/106=57, 1936=54, 3.0/753=49...(22) ?HB3 LEU 73 + H LEU 73 OK 73 98 100 75 2.0-3.6 236/3.0=29, 1931/106=26, 241/3.8=18, 2636/4.2=16...(8) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.6-4.3 1928=98, 2.1/106=71, 2.1/1936=60, 3.1/753=58...(25) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 50 2.0-3.6 1777/106=15, 237/3.0=14, 1002/290=11, 1915/1936=10...(8) HB3 ARG 44 - H LEU 73 far 0 76 0 - 4.8-6.7 Violated in 4 structures by 0.09 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 50 + H CYS 49 OK 99 100 100 100 4.5-4.7 3.0/141=84, 5.8=47, 3.0/2026=46, 3.0/2025=42...(10) HA GLN 64 - H CYS 49 far 0 89 0 - 10.0-12.1 Violated in 18 structures by 0.10 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.77: HA ARG 46 + H CYS 49 OK 77 83 100 92 3.2-3.9 771/141=46, 2003/761=43, 2002/760=39, 5.4/759=32...(7) HA PHE 92 - H CYS 49 far 0 99 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.23: HA LEU 45 + H CYS 49 OK 23 98 28 84 4.7-6.0 1958/138=53, 5.4/757=38, 748/763=21, 747/3.9=13...(6) HA3 GLY 94 - H CYS 49 far 0 100 0 - 8.7-10.2 Violated in 20 structures by 1.12 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.4-3.6 1.8/761=79, 4.1=73, 773/141=41, 2002/757=28...(10) HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 49 + H CYS 49 OK 97 100 100 97 2.3-2.9 1.8/760=65, 4.1=60, 4.7/141=32, 2003/757=25...(10) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.9-3.4 3.9=98, 2.1/763=64, 3.2/138=61, 6.1/761=24...(10) HG LEU 87 - H CYS 49 far 0 100 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 3.9-4.7 4.3=82, 2.1/762=77, 747/138=62, 6.9/761=20...(11) QG ARG 46 - H CYS 49 poor 17 76 23 - 4.2-5.7 HG LEU 45 - H CYS 49 far 0 98 0 - 5.9-8.6 QB ALA 95 - H CYS 49 far 0 96 0 - 6.0-6.9 QB ALA 43 - H CYS 49 far 0 92 0 - 7.5-8.4 Violated in 18 structures by 0.31 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 6.9-8.2 HB VAL 104 + H LEU 93 far 0 100 0 - 7.5-8.7 HB3 GLN 101 + H LEU 93 far 0 92 0 - 8.3-9.6 HB2 PRO 109 + H LEU 93 far 0 71 0 - 8.6-10.0 Violated in 20 structures by 3.47 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.1-3.5 3282=84, 1.8/3281=63, 3.1/767=56, 3.1/766=54...(20) HG LEU 62 - H LEU 93 far 0 60 0 - 5.7-7.5 HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.9-4.2 2.1/767=71, 2.1/2718=64, 3300=61, 3.1/765=53...(18) QG1 VAL 88 - H LEU 93 far 0 90 0 - 4.5-5.6 HB3 LEU 96 - H LEU 93 far 0 100 0 - 4.5-7.3 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.7-8.0 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.9-9.2 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.2-9.3 Violated in 13 structures by 0.08 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.8-4.3 2.1/766=64, 2.1/2718=61, 3294=55, 881/3.0=50...(19) QD1 LEU 65 - H LEU 93 far 2 71 3 - 4.1-5.3 Violated in 13 structures by 0.27 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 4.2-4.9 3332/3.0=71, 3318/767=64, 3357=61, 148/440=53...(17) Violated in 7 structures by 0.05 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 97 3.5-3.8 3.6/141=76, 1997=57, 6.0/773=34, 6.0/774=28...(7) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.51: HA ARG 46 + H PHE 50 OK 51 83 65 94 4.8-6.0 757/141=73, 2002/773=48, 2003/4.7=47, 7.9/770=22 HA PHE 92 - H PHE 50 far 0 99 0 - 6.7-7.7 Violated in 20 structures by 0.68 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: HB2 PHE 50 + H PHE 50 OK 98 100 100 98 2.2-2.7 1.8/775=68, 2021=67, 781/140=25, 2014/779=25...(11) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.8-5.9 QD ARG 46 - H PHE 50 far 0 98 0 - 5.0-8.4 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.6-4.3 4.7=82, 760/141=70, 1.8/774=62, 2002/771=36...(9) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.2-9.3 HB2 PHE 92 - H PHE 50 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.4-4.0 4.7=84, 1.8/773=78, 4.1/141=64, 6.0/770=30...(9) QD ARG 48 - H PHE 50 poor 18 85 25 83 4.7-6.7 4.3/770=46, 5.6/141=41, 7.7/773=18, 744/8.0=14...(6) HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.98: HB3 PHE 50 + H PHE 50 OK 98 99 100 99 2.2-2.7 1.8/772=72, 2017=69, 2011/779=26, 4.6/140=25...(11) HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.8-10.3 HD3 ARG 44 - H PHE 50 far 0 95 0 - 7.9-12.2 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.55: HG2 GLN 91 + H PHE 50 OK 55 100 100 55 3.4-4.5 3214/779=54 HG LEU 87 - H PHE 50 far 0 65 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.94: QB ALA 95 + H PHE 50 OK 92 100 93 100 4.4-5.3 278/4.6=59, 1714/772=54, 2008/775=52, 1711/779=50...(12) QG ARG 48 + H PHE 50 OK 21 100 23 95 5.0-5.7 763/141=63, 3.4/770=55, 6.9/773=24, 6.9/774=19...(8) HG LEU 45 - H PHE 50 far 0 100 0 - 7.9-10.5 QB ALA 43 - H PHE 50 far 0 99 0 - 8.2-9.4 QG ARG 66 - H PHE 50 far 0 68 0 - 10.0-11.5 Violated in 19 structures by 0.20 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 68 + H PHE 50 OK 94 100 95 99 3.2-6.0 2509=83, 279/4.6=66, 2013/772=63, 2009/775=60 Violated in 11 structures by 0.17 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.5-4.1 2014/772=57, 2011/775=56, 281/4.6=53, 2035/3.0=51...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.0-10.5 Violated in 2 structures by 0.01 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.6-4.3 3.0/796=86, 4.6=84, 2.5/75=75, 772/140=61...(10) QD ARG 46 - H HIS 51 far 0 100 0 - 7.2-11.4 HB2 PHE 47 - H HIS 51 far 0 89 0 - 7.6-9.3 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.2-3.5 2057=80, 1.8/784=75, 2041/796=38, 4.0/320=35...(10) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 99 2.3-3.6 4.0=72, 1.8/782=71, 2038/796=34, 4.0/320=34...(11) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.4-7.4 Violated in 6 structures by 0.01 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.7-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 10 97 10 - 4.9-7.6 QG GLU 54 + H HIS 51 far 0 98 0 - 9.8-12.4 Violated in 19 structures by 1.25 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.1-4.6 1718/3.0=90, 278/75=80, 1727/4.6=68, 2051/782=59...(15) QG ARG 48 - H HIS 51 far 0 99 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.9-2.9 3.0=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 6 assignments used, quality = 0.92: HD2 PRO 97 + H TYR 52 OK 92 100 93 99 4.5-6.0 40/62=76, 2061/791=69, 5.9/1727=49, ~3382=46...(7) HA GLU 54 - H TYR 52 far 0 92 0 - 7.8-8.5 HA2 GLY 94 - H TYR 52 far 0 63 0 - 7.8-8.8 HD3 PRO 98 - H TYR 52 far 0 85 0 - 8.4-9.4 HA ARG 48 - H TYR 52 far 0 87 0 - 9.1-9.9 HD3 PRO 58 - H TYR 52 far 0 100 0 - 9.9-11.5 Violated in 13 structures by 0.17 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 100 3.6-4.3 3.0/151=70, 2058=69, 1.8/2054=62, 782/4.6=40...(11) Violated in 18 structures by 0.30 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H TYR 52 OK 99 100 100 99 2.2-2.3 3.4=86, 2.1/62=47, 1713/1727=36, ~41=25...(13) Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.8-2.7 1727=100, 1718/151=54, 1713/791=53, 246/62=41...(18) QG ARG 48 - H TYR 52 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.25: HG LEU 96 + H TYR 52 OK 25 97 28 93 5.8-7.4 ~1749=52, ~2060=49, 3310/1727=47, 5.8/789=43 HG2 GLN 91 - H TYR 52 far 0 71 0 - 6.8-9.5 Violated in 20 structures by 1.30 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 97 + H TYR 52 far 2 93 3 - 6.1-7.7 QB GLU 54 + H TYR 52 far 0 100 0 - 7.2-8.7 HG LEU 93 + H TYR 52 far 0 73 0 - 9.4-11.7 HB3 GLU 60 + H TYR 52 far 0 90 0 - 9.6-12.1 QB GLU 99 + H TYR 52 far 0 71 0 - 9.9-11.7 Violated in 20 structures by 1.00 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.1-2.2 2029=71, 81/75=31, 3.0/140=29, 3.0/781=26...(10) HA GLN 64 - H HIS 51 far 0 73 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + H GLU 53 OK 100 100 100 100 3.9-4.8 72/3.6=83, 262/4.0=72, 60/150=67, 2090/2093=48...(6) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 56 - H GLU 53 far 0 78 0 - 5.5-7.2 HA3 GLY 57 - H GLU 53 far 0 76 0 - 6.4-7.1 HA GLU 60 - H GLU 53 far 0 99 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/150=35, 2084/2093=34, 72/797=19...(7) HD2 PRO 58 - H GLU 53 far 0 96 0 - 6.5-7.4 HA GLN 64 - H GLU 53 far 0 89 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-2.2 2093=100, 96/3.0=74, 2.5/803=69, 2084/2073=53...(16) HB3 GLN 64 - H GLU 53 far 0 90 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.1-3.8 3.9=100 QB ARG 123 - H GLU 53 far 0 100 0 - 8.1-11.0 HB2 LEU 65 - H GLU 53 far 0 68 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.0-3.8 3.9=97, 2.5/2093=73, 1.8/2097=44, ~96=31...(11) HG2 ARG 123 - H GLU 53 far 0 81 0 - 7.6-11.2 HB ILE 100 - H GLU 53 far 0 93 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.2-3.1 1.8/1494=65, 1496=52, 4.6/597=26, 3900/625=21...(11) QB TYR 52 - H ASP 120 far 0 99 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 98 100 100 98 2.4-3.9 3968=61, 2.1/806=54, 2.1/807=49, 3967/599=45...(10) HG2 PRO 58 + H ASP 120 OK 63 96 90 73 2.2-4.2 1489/1496=30, 1486/1494=20, 1755/806=19, 3890/624=16...(8) QG GLU 54 - H ASP 120 far 0 98 0 - 6.9-10.3 QB GLN 107 - H ASP 120 far 0 68 0 - 7.9-10.1 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.3-11.6 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.1-11.1 Violated in 2 structures by 0.02 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.9-3.5 3981=82, 2.1/807=64, 2.1/3968=63, 3979/599=54...(15) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 1.8-4.0 3970=94, 2.1/806=75, 3969/599=70, 2.1/3968=69...(15) Violated in 6 structures by 0.01 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: QB GLU 54 + H ALA 55 OK 99 100 100 99 2.9-3.6 4.0=82, 2.1/809=71, 2115/3.0=43, ~2113=24...(11) HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.1-9.7 HB3 PRO 97 - H ALA 55 far 0 81 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.91: QG GLU 54 + H ALA 55 OK 91 92 100 99 2.2-4.0 2.1/808=66, 4.3=61, 101/3.6=50, ~2115=26...(14) HG2 PRO 97 - H ALA 55 far 0 100 0 - 6.3-7.7 HB VAL 119 - H ALA 55 far 0 98 0 - 9.0-11.7 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.3-10.3 Violated in 5 structures by 0.05 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.73: HB3 GLU 53 + H ALA 55 OK 73 73 100 100 2.3-4.1 ~1709=58, ~1710=47, ~2077=47, 3.0/3905=43...(12) HG2 ARG 123 - H ALA 55 far 0 99 0 - 6.2-9.4 HB3 ARG 124 - H ALA 55 far 0 90 0 - 8.8-15.2 HB ILE 100 - H ALA 55 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 100 3.4-4.3 2114/3.0=67, 4.0/153=60, 6.3=37, 2081/810=35...(14) Violated in 0 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 4.1-4.7 2186=96, 3.6/153=75, 2113/1707=65, 2117/3.6=62...(10) HD3 PRO 58 - H THR 56 far 0 81 0 - 6.9-7.2 HD2 PRO 97 - H THR 56 far 0 87 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 2.8-4.0 2091=94, 2.5/815=64, 2077/1707=62, 2078/818=54...(12) HB3 GLN 64 - H THR 56 far 0 90 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 1.9-4.5 2.5/814=71, 2096=67, 1.8/816=64, 1709/1707=51...(13) HB3 GLU 60 - H THR 56 poor 17 87 20 - 4.7-6.9 QB ARG 123 - H THR 56 far 0 95 0 - 6.3-9.6 Violated in 4 structures by 0.01 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.1-4.5 1.8/815=90, 2.5/814=83, 2094=83, 2081/818=66...(12) Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.2-2.6 1707=99, 2.9/153=50, 2106/3.0=42, 2077/814=38...(11) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.8-2.6 4.0=84, 704/3.0=74, 2.1/2119=60, 2114/3.6=40...(15) Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.57: HA THR 56 + H GLY 57 OK 57 65 100 88 3.3-3.5 3.6=61, 3.2/827=33, 4.6/826=22, 110/4.3=21...(9) HA ALA 55 - H GLY 57 far 5 100 5 - 3.8-4.5 HB THR 56 - H GLY 57 far 2 97 3 - 3.9-4.4 Violated in 20 structures by 0.37 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.97: HA3 GLY 57 + H GLY 57 OK 97 97 100 100 2.7-2.9 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 5.2-5.4 HA GLU 60 - H GLY 57 far 0 100 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 54 + H GLY 57 OK 98 100 100 98 2.9-3.5 2185=49, 3.3/825=41, 2113/826=39, 2183/400=34...(13) HD3 PRO 58 + H GLY 57 OK 74 93 88 91 4.5-4.8 4.8=54, ~2147=40, 859/398=26, 2160/400=24...(8) HD2 PRO 97 - H GLY 57 far 0 97 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 3 out of 4 assignments used, quality = 0.93: QB GLU 54 + H GLY 57 OK 86 87 100 99 4.4-4.8 2.1/825=63, 2.5/2185=55, 5.1/826=42, 4.8/2124=30...(11) HB2 GLU 53 + H GLY 57 OK 38 68 58 97 3.7-6.1 2.5/823=47, 2582/827=38, 815/4.6=38, 1709/826=25...(12) HB3 GLU 60 + H GLY 57 OK 21 100 23 92 4.2-6.6 2233/827=57, 862/398=47, 2102/4.3=30, 2109/3.6=29 QB ARG 123 - H GLY 57 far 2 68 3 - 5.1-8.0 Violated in 3 structures by 0.01 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.96: QG GLU 53 + H GLY 57 OK 92 98 95 99 3.9-4.9 1710/826=58, 2078/827=51, 2091/4.6=41, 2085/2185=30...(13) HB2 GLU 60 + H GLY 57 OK 48 87 65 85 4.4-6.4 2236/827=46, 4.0/398=38, 2107/3.6=32, 2332/4.3=29 Violated in 14 structures by 0.13 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 60 + H GLY 57 far 15 99 15 - 4.2-7.0 QG GLU 99 + H GLY 57 far 0 76 0 - 8.6-10.7 Violated in 17 structures by 1.51 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.77: QG GLU 54 + H GLY 57 OK 77 78 100 99 4.3-5.3 3.3/2185=59, 2.1/822=50, 5.7/826=45, 2190/400=38...(12) HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.6-6.8 HG2 PRO 97 - H GLY 57 far 0 100 0 - 7.2-9.2 HB VAL 119 - H GLY 57 far 0 90 0 - 7.7-9.9 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.9-12.1 Violated in 19 structures by 0.39 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 55 + H GLY 57 OK 97 99 100 98 4.0-4.4 4.6/819=45, 817/4.6=40, 2.1/2124=38, 1710/823=31...(14) Violated in 20 structures by 0.33 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.0-3.9 4.2=84, 3.2/819=70, 1773/4.6=40, 236/400=31...(19) HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.0-11.5 Violated in 1 structures by 0.01 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-3.9 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 6.2-8.7 Violated in 12 structures by 0.15 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.83: HG2 GLN 59 + HE21 GLN 59 OK 83 85 100 98 2.2-3.4 3.5=92, 835/165=35, 2206/850=28, 2.5/848=22...(9) HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.9-10.4 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 9.7-13.0 Violated in 4 structures by 0.04 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.8-2.9 3.0=100 HA3 GLY 57 + H GLU 60 OK 49 76 93 70 3.6-4.1 2.9/398=24, 831/4.6=24, 3.7/859=23, 5.7/865=15...(7) HA THR 56 - H GLU 60 far 0 78 0 - 4.4-6.2 HA ALA 117 - H GLU 60 far 0 97 0 - 9.0-10.0 HA GLU 53 - H GLU 60 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.87: HA3 GLY 57 + H GLN 59 OK 87 89 100 99 3.2-3.8 1.8/170=64, 2147/832=56, 3.7/834=52, 5.6/836=34...(9) HA GLU 60 - H GLN 59 far 0 100 0 - 5.2-5.5 HA THR 56 - H GLN 59 far 0 63 0 - 6.1-7.8 HA ALA 117 - H GLN 59 far 0 90 0 - 6.2-7.1 HA GLU 53 - H GLN 59 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 2.7-3.9 2.3/836=75, 1.8/834=66, 2.3/2166=55, 2147/831=44...(11) HA ALA 63 - H GLN 59 far 0 100 0 - 7.9-8.7 HA TYR 52 - H GLN 59 far 0 100 0 - 8.3-8.9 HA GLU 114 - H GLN 59 far 0 98 0 - 9.2-10.6 Violated in 20 structures by 0.06 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 QA GLY 121 - H GLN 59 far 0 89 0 - 8.3-9.4 HA PRO 112 - H GLN 59 far 0 83 0 - 8.7-10.1 HA ALA 115 - H GLN 59 far 0 76 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-2.7 2.3/836=83, 1.8/832=82, 2.3/2166=64, 2164=52...(14) HA GLU 113 - H GLN 59 far 0 87 0 - 6.8-8.3 HA GLU 54 - H GLN 59 far 0 92 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 1.8-3.8 2.5/837=70, 1.8/2219=50, 2204/2.9=45, 4.6=41...(19) HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.5-10.4 HG2 GLU 113 - H GLN 59 far 0 85 0 - 8.7-11.6 Violated in 11 structures by 0.05 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.58: HG2 PRO 58 + H GLN 59 OK 58 60 100 97 2.1-3.7 2.3/832=54, 2.3/834=48, 1.8/2166=47, 5.0=31...(10) HG3 GLU 113 - H GLN 59 far 0 99 0 - 8.1-11.7 Violated in 5 structures by 0.06 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 99 2.2-2.7 3.3=72, 2.5/835=45, 2.5/2219=31, 4.0/165=22...(19) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.7-6.3 HB2 PRO 112 - H GLN 59 far 0 71 0 - 8.3-9.7 QB GLU 114 - H GLN 59 far 0 98 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.92: HB2 LEU 62 + H GLN 59 OK 92 100 93 100 4.7-6.7 2198/2.9=84, 3.0/839=66, 883/161=63, 3.1/842=59...(12) HG3 ARG 123 - H GLN 59 far 0 100 0 - 6.2-9.5 Violated in 12 structures by 0.26 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.25: HG LEU 62 + H GLN 59 OK 25 99 25 100 5.3-7.2 2.1/842=69, 3.0/838=67, 884/161=63, ~2196=54...(13) QB ALA 115 - H GLN 59 far 0 99 0 - 7.3-8.4 Violated in 20 structures by 1.20 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 3.0-4.1 1620/4.1=60, 2132/4.1=48, 1625/3.6=48, 1622/4.6=48...(14) Violated in 1 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 119 + H GLN 59 OK 89 99 90 100 4.6-6.1 2140/4.1=69, 2131/4.1=69, 2156/834=68, 2145/832=66...(8) HG LEU 65 - H GLN 59 far 0 100 0 - 9.4-11.1 Violated in 6 structures by 0.18 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.8-4.9 2196/2.9=88, 2.1/839=84, 1619/840=84, 3.1/838=73...(19) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.61: HD3 PRO 58 + HE21 GLN 59 OK 61 65 95 98 3.1-6.3 1.8/846=61, 2162/1.7=40, 3.0/848=39, 5.6/165=36...(13) HA GLU 113 - HE21 GLN 59 far 5 97 5 - 4.6-7.5 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.8-10.1 Violated in 2 structures by 0.11 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.1-4.7 1316/3.5=66, 129/3.5=64, 2.9/165=64, 867/1.7=61...(17) HA ALA 116 + HE21 GLN 59 OK 80 81 100 100 3.4-4.9 2.1/850=86, ~856=59, 5.0/849=39, ~1622=38...(14) HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.4-8.8 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 4 assignments used, quality = 0.95: HA3 GLY 57 + HE21 GLN 59 OK 78 97 83 98 4.8-7.1 3.7/843=68, 831/165=64, 3.7/846=59, 5.9/848=25...(7) HA ALA 117 + HE21 GLN 59 OK 76 78 98 100 2.9-5.7 2.1/849=88, 1624/850=72, ~855=63, 868/1.7=56 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 6.6-8.5 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.9-9.7 Violated in 2 structures by 0.01 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.97: HD2 PRO 58 + HE21 GLN 59 OK 97 100 98 100 4.5-5.3 1.8/843=93, 832/165=70, ~2162=62, 3.0/848=47...(13) HA GLU 114 - HE21 GLN 59 far 2 98 3 - 5.5-8.6 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.7-11.3 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 9.4-11.5 Violated in 3 structures by 0.15 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 0 83 0 - 8.6-10.3 Violated in 20 structures by 4.63 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.91: HB3 PRO 58 + HE21 GLN 59 OK 76 99 78 99 2.4-5.5 1620/850=58, 3.0/843=50, 4.1/165=41, 3.0/846=39...(15) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.2-4.3 4.0=96, 2.5/829=75, 3.3/165=49, ~867=36...(18) HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.1-10.2 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.8-11.7 Violated in 3 structures by 0.02 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.40: QB ALA 117 + HE21 GLN 59 OK 40 95 50 85 4.2-6.3 4.7/850=51, ~868=47, 2.1/845=30, 5.0/844=19 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 6.3-8.8 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 9.7-12.7 Violated in 19 structures by 0.88 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 59 OK 98 99 100 100 2.0-3.3 856/1.7=71, 1658=68, 1622/3.5=51, 2206/3.5=43...(16) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 6.8-9.7 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 + HE21 GLN 59 far 0 95 0 - 6.9-8.3 QG2 ILE 100 + HE21 GLN 59 far 0 100 0 - 7.3-8.8 QG1 VAL 88 + HE21 GLN 59 far 0 100 0 - 7.8-10.6 QD1 ILE 100 + HE21 GLN 59 far 0 78 0 - 8.1-10.5 Violated in 20 structures by 1.60 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 3.2-5.8 1619/850=83, 857/1.7=74, 2207/3.5=64, 2208/3.5=61...(8) Violated in 7 structures by 0.17 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 + HE21 GLN 59 far 12 99 13 - 5.8-8.4 Violated in 20 structures by 1.94 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.97: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.8-4.5 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 62 81 78 100 3.2-5.5 1620/856=62, 4.1/164=46, ~843=44, 848/1.7=42...(15) HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.7-8.8 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.2-8.4 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.9-10.4 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 7.9-9.6 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.59: QB ALA 117 + HE22 GLN 59 OK 59 63 100 94 3.5-5.3 2.1/868=70, 4.7/856=55, ~845=25, 5.0/3892=24...(7) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 8.3-10.1 Violated in 7 structures by 0.15 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 59 OK 99 99 100 100 1.8-2.1 850/1.7=77, 1622/3.5=53, 2206/3.5=45, 1656=43...(16) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 3.0-4.9 1619/856=79, 852/1.7=67, 2196/867=57, 2207/3.5=47...(11) Violated in 5 structures by 0.06 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.6=100 HA PHE 92 - H GLU 60 far 0 68 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 58 + H GLU 60 OK 96 99 100 98 4.4-4.9 834/4.6=60, 4.8/398=47, 6.9/2212=35, 2162/6.8=30...(10) HA GLU 54 - H GLU 60 far 0 99 0 - 7.4-8.4 HA GLU 113 - H GLU 60 far 0 71 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.78: HG3 GLU 60 + H GLU 60 OK 59 63 95 100 1.7-4.4 3.0/862=61, 1.8/2245=58, 3.0/2250=52, 2239=41...(17) HG2 GLU 60 + H GLU 60 OK 46 73 63 100 3.2-4.6 3.0/862=61, 1.8/2239=57, 3.0/2250=52, 2245=49...(18) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.2-6.3 Violated in 16 structures by 0.28 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.1-3.5 2250=67, 1.8/862=62, 891/172=36, 138/2245=32...(16) QB GLN 59 + H GLU 60 OK 93 99 100 93 2.0-2.4 2212=58, 2.5/2220=28, 837/4.6=24, 2.5/2224=22...(13) HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.3-9.3 HB2 PRO 112 - H GLU 60 far 0 85 0 - 9.1-10.7 QB GLU 67 - H GLU 60 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.3-3.5 2251=71, 1.8/2250=59, 3.0/2245=35, 3.0/2239=34...(19) HB2 GLU 53 - H GLU 60 far 0 83 0 - 7.3-10.4 QB GLU 54 - H GLU 60 far 0 73 0 - 8.6-9.3 QB ARG 123 - H GLU 60 far 0 83 0 - 8.7-10.9 Violated in 3 structures by 0.04 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 63 + H GLU 60 OK 98 99 100 99 4.2-4.6 2225/3.0=84, 2234/862=61, ~389=38, 5.8/175=34...(7) Violated in 7 structures by 0.06 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H GLU 60 far 0 100 0 - 7.4-8.4 QB ALA 115 + H GLU 60 far 0 63 0 - 9.1-10.2 Violated in 20 structures by 2.99 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.85: QG2 THR 56 + H GLU 60 OK 85 100 85 100 3.5-5.6 1776=99, 2233/862=68, 2236/2250=61, 894/172=61...(12) Violated in 6 structures by 0.26 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.98: HD3 PRO 58 + HE22 GLN 59 OK 94 95 100 100 3.9-5.3 843/1.7=73, 2162=58, ~846=53, 834/164=44...(10) HA GLU 113 + HE22 GLN 59 OK 69 100 78 89 4.2-6.1 1623/856=73, 3837/857=53, 3824/965=14 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.3-9.3 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.0-11.0 Violated in 9 structures by 0.01 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.0-4.3 2203/3.5=76, 2204/3.5=74, 2.9/164=61, 2197/856=51...(17) QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.5-8.8 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 7.0-8.3 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 7.3-8.7 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 117 + HE22 GLN 59 OK 99 100 100 99 2.6-5.0 2.1/855=80, 1624/856=67, ~849=63, 845/1.7=25...(7) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.6-8.7 Violated in 2 structures by 0.02 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + H ALA 61 OK 94 95 100 100 4.3-5.2 158/2.9=90, 110/872=58, 109/871=57, ~171=55...(11) QD PHE 50 - H ALA 61 far 0 96 0 - 6.4-7.2 HD2 HIS 51 - H ALA 61 far 0 100 0 - 7.7-9.9 Violated in 7 structures by 0.05 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.60: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.8-4.9 1665/2.9=90, 2.2/871=78, ~233=62, ~1664=58...(7) HE22 GLN 64 - H ALA 61 far 9 71 13 - 3.5-6.8 Violated in 1 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.3-4.8 233/2.9=94, 2.2/870=71, 46/872=66, ~244=60...(7) Violated in 2 structures by 0.00 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 100 3.3-3.8 1605/2.9=79, 3.6/162=57, 875/177=54, 46/871=53...(11) Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.8 3.0=100 HB THR 56 - H ALA 61 far 13 85 15 - 2.7-6.4 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 5.1-9.1 HA THR 56 + H LEU 62 far 0 60 0 - 6.7-9.7 Violated in 20 structures by 3.57 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.3-4.3 1605/882=85, 872/177=72, 3.6/161=58, 5.4/877=51...(10) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.79: HA ALA 63 + H LEU 62 OK 79 100 80 99 5.0-5.2 2.9/176=81, 6.1/883=32, 6.1/885=32, 6.2/888=29...(11) HA TYR 52 - H LEU 62 far 0 100 0 - 6.1-7.1 HD2 PRO 58 - H LEU 62 far 0 96 0 - 6.6-7.5 HA GLN 64 - H LEU 62 far 0 89 0 - 6.8-7.2 HA GLU 85 - H LEU 62 far 0 57 0 - 9.7-11.3 Violated in 20 structures by 0.87 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.5-4.1 2215=69, 2198/883=48, 3.6/175=41, 1873/885=40...(16) HA PHE 92 - H LEU 62 far 0 68 0 - 5.9-6.8 HA PRO 112 - H LEU 62 far 0 95 0 - 6.9-8.4 Violated in 19 structures by 0.20 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLU 113 - H LEU 62 far 0 100 0 - 6.3-8.3 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.4-7.2 HA ARG 66 - H LEU 62 far 0 100 0 - 8.2-9.2 HD3 PRO 112 - H LEU 62 far 0 97 0 - 9.4-11.0 HD2 PRO 97 - H LEU 62 far 0 76 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.94: HG2 GLN 64 + H LEU 62 OK 94 100 95 99 4.2-5.3 2329/3.6=75, 895/176=74, 2326/5.8=52, 6.8/876=40...(10) HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.8-10.1 Violated in 2 structures by 0.19 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 64 + H LEU 62 far 7 71 10 - 4.8-6.9 HG3 GLN 59 + H LEU 62 far 0 99 0 - 6.1-7.4 HG2 GLU 113 + H LEU 62 far 0 99 0 - 6.8-11.0 Violated in 20 structures by 1.12 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 59 + H LEU 62 poor 20 99 20 - 4.7-5.1 HB2 GLU 60 + H LEU 62 far 15 98 15 - 4.8-5.8 HB2 PRO 112 + H LEU 62 far 0 85 0 - 5.7-7.2 HB3 GLN 64 + H LEU 62 far 0 73 0 - 6.0-7.5 QB GLU 67 + H LEU 62 far 0 100 0 - 7.7-8.3 QB GLU 85 + H LEU 62 far 0 99 0 - 9.6-11.5 Violated in 20 structures by 0.35 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 61 + H LEU 62 OK 100 100 100 100 2.4-2.8 1670=86, 2.9/177=49, 1603/3.0=31, 1671/175=26...(23) HB3 PRO 112 - H LEU 62 far 0 97 0 - 6.6-8.3 HG LEU 96 - H LEU 62 far 0 76 0 - 7.8-10.1 HB3 GLU 113 - H LEU 62 far 0 81 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 62 + H LEU 62 OK 99 99 100 100 2.1-3.4 1.8/885=66, 3.8=56, 3.0/884=50, 899/176=43...(17) QB LEU 84 - H LEU 62 far 0 100 0 - 8.5-10.1 HG3 ARG 123 - H LEU 62 far 0 99 0 - 9.5-12.8 QD LYS 80 - H LEU 62 far 0 87 0 - 9.8-15.6 Violated in 1 structures by 0.01 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.80: HG LEU 62 + H LEU 62 OK 80 100 80 100 2.8-4.4 2300=50, 2.1/888=49, 3.0/883=49, 3.0/885=48...(18) QB ALA 115 - H LEU 62 far 0 95 0 - 7.0-8.1 HB3 LEU 93 - H LEU 62 far 0 76 0 - 9.6-12.0 Violated in 9 structures by 0.32 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.1-3.6 1.8/883=73, 3.8=62, 3.0/884=54, 901/176=43...(16) HB3 LEU 65 - H LEU 62 far 0 85 0 - 4.5-7.0 HB3 LEU 89 - H LEU 62 far 0 100 0 - 9.7-11.8 Violated in 19 structures by 0.20 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.32: QG1 VAL 88 + H LEU 62 OK 32 98 33 99 5.1-6.6 2262/888=79, 2288/884=65, 2270/889=65, 2760/186=43...(6) QD1 LEU 93 - H LEU 62 far 0 85 0 - 7.4-10.5 QG2 ILE 100 - H LEU 62 far 0 90 0 - 8.2-10.3 HB3 LEU 96 - H LEU 62 far 0 100 0 - 9.1-11.5 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.6-10.9 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.9-11.0 Violated in 20 structures by 0.98 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.6-4.0 2368/3.0=74, 2261/888=71, 1598/882=71, 2395/186=56...(20) QD2 LEU 89 - H LEU 62 far 0 63 0 - 7.5-9.1 QD1 LEU 84 - H LEU 62 far 0 68 0 - 8.9-11.6 QD1 LEU 87 - H LEU 62 far 0 68 0 - 9.0-11.2 Violated in 1 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.0-4.1 2.1/884=82, 779/3.0=67, 2.1/889=66, 3.1/883=64...(23) Violated in 14 structures by 0.21 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.0-4.0 2.1/884=85, 2.1/888=72, 2304=70, 3.1/883=67...(21) Violated in 1 structures by 0.01 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.90: HG2 GLU 60 + H ALA 61 OK 73 73 100 100 2.7-4.5 3.0/891=70, 3.0/2252=48, 5.2=46, 135/3.6=45...(12) HG3 GLU 60 + H ALA 61 OK 62 63 100 99 3.0-3.5 3.0/891=70, 1765/894=50, 3.0/2252=48, 5.2=46...(11) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.2-5.9 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 99 100 100 99 2.4-3.9 4.2=56, 1.8/2252=48, 2250/172=47, 2465/894=37...(14) QB GLN 59 - H ALA 61 far 0 95 0 - 4.5-4.8 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.5-7.7 HB2 PRO 112 - H ALA 61 far 0 71 0 - 8.4-9.9 QB GLU 67 - H ALA 61 far 0 100 0 - 8.7-9.5 Violated in 6 structures by 0.13 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 96 - H ALA 61 far 0 76 0 - 8.3-9.7 HB3 PRO 112 - H ALA 61 far 0 97 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H ALA 61 far 0 100 0 - 6.8-8.1 QB ALA 115 + H ALA 61 far 0 63 0 - 8.5-9.5 Violated in 20 structures by 3.29 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.89: QG2 THR 56 + H ALA 61 OK 89 95 95 99 2.5-5.0 1600/2.9=64, 2465/891=52, 2233/4.2=43, 1776/172=42...(11) HB3 LEU 62 - H ALA 61 far 2 87 3 - 4.7-6.3 HG3 GLN 91 - H ALA 61 far 0 89 0 - 9.3-11.1 Violated in 5 structures by 0.14 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.6-4.7 907/180=86, 2326/900=83, 879/176=57, 2340/202=51...(8) HB3 ASP 120 - H ALA 63 far 0 100 0 - 9.2-11.6 Violated in 2 structures by 0.08 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 59 + H ALA 63 far 0 100 0 - 6.2-7.7 HG2 GLU 113 + H ALA 63 far 0 92 0 - 6.8-11.3 Violated in 20 structures by 2.46 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.61: QB GLN 59 + H ALA 63 OK 61 99 70 88 4.7-5.2 2.5/2216=51, 2214/176=42, 2213/178=37, 5.6/389=34 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.0-5.6 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.5-6.4 QB GLU 67 - H ALA 63 far 0 100 0 - 5.8-6.4 HB2 PRO 112 - H ALA 63 far 0 85 0 - 6.4-7.8 QB GLU 85 - H ALA 63 far 0 99 0 - 9.3-12.0 Violated in 20 structures by 0.90 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.8-3.5 1.8/901=68, 1878=57, 883/176=55, 3.1/905=37...(11) QB LEU 84 - H ALA 63 far 0 100 0 - 8.0-9.5 QD LYS 80 - H ALA 63 far 0 87 0 - 8.5-14.2 HG2 ARG 70 - H ALA 63 far 0 92 0 - 9.7-13.7 Violated in 1 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + H ALA 63 OK 91 95 100 97 2.0-2.0 2.9=80, 911/180=34, 2225/389=29, 2326/895=14...(13) QG ARG 66 - H ALA 63 far 0 60 0 - 3.7-5.1 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.0-3.7 1.8/899=76, 885/176=56, 2296=46, 3.1/905=40...(11) HB3 LEU 65 - H ALA 63 far 0 68 0 - 4.7-6.9 Violated in 5 structures by 0.01 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.5-4.8 2311=80, 3.1/899=78, 3.1/901=76, 779/3.6=76...(15) Violated in 20 structures by 0.23 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.0-4.8 3.1/899=78, 4.8=77, 3.1/901=76, 2.1/904=74...(14) Violated in 15 structures by 0.17 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 99 4.1-4.8 2368/3.6=69, 2361/904=59, 4.9/202=49, 1598/6.0=42...(9) QD1 LEU 84 - H ALA 63 far 0 100 0 - 7.8-10.8 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.7-10.9 QD2 LEU 89 - H ALA 63 far 0 100 0 - 9.0-10.1 Violated in 2 structures by 0.03 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.7-2.6 2339=99, 1.8/908=70, 3.0/909=58, 3.0/910=57...(23) HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.8-3.6 2351=92, 1.8/907=74, 2334/909=63, 2335/910=62...(21) HG2 GLN 59 - H GLN 64 far 0 71 0 - 8.6-10.0 HG3 GLN 59 - H GLN 64 far 0 63 0 - 9.0-10.3 HG2 GLU 113 - H GLN 64 far 0 96 0 - 9.0-13.4 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.7-11.6 Violated in 3 structures by 0.03 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.5-3.5 1.8/910=69, 2343=68, 2334/908=48, 3.0/907=46...(23) HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.9-11.4 Violated in 1 structures by 0.02 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.9-3.6 1.8/909=71, 2347=60, 2335/908=48, 3.0/907=47...(23) QB GLU 67 - H GLN 64 far 2 92 3 - 4.1-5.1 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.0-6.6 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.2-8.3 QB GLN 59 - H GLN 64 far 0 65 0 - 6.8-7.3 QG GLU 53 - H GLN 64 far 0 90 0 - 6.9-7.9 Violated in 19 structures by 0.32 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 2.4-2.9 1697=98, 900/180=49, 1698/181=32, 2326/907=29...(19) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 64 + HE21 GLN 64 OK 98 100 100 98 2.2-2.9 3.5=89, 159/396=29, 2321/917=24, 2339/188=23...(9) Violated in 2 structures by 0.01 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-3.0 3.5=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 8.5-10.5 Violated in 2 structures by 0.03 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.79: HG3 GLU 60 + HE21 GLN 64 OK 79 93 85 99 1.7-5.4 923/1.7=66, 1.8/2242=61, 2238=60, 3.0/916=44...(11) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.6-8.1 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.0-10.8 Violated in 3 structures by 0.27 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 60 + HE21 GLN 64 OK 96 97 100 100 2.3-4.8 1.8/916=70, 3.0/914=67, 138/2242=61, ~925=48...(11) HB3 GLN 64 + HE21 GLN 64 OK 95 100 95 100 4.1-4.6 2335/3.5=72, 3.0/912=72, 4.6=67, 3.0/396=49...(9) QG GLU 53 - HE21 GLN 64 far 2 90 3 - 4.8-7.1 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 5.8-7.6 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.0-7.5 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.5-10.6 Violated in 1 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 2.2-4.2 3.0/914=73, 3.0/2242=65, 2233/919=47, 925/1.7=46...(12) Violated in 0 structures by 0.00 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 2.4-4.5 926/1.7=78, 2321/3.5=73, 1697/188=50, 4.9/396=47...(10) Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 7.2-9.4 Violated in 20 structures by 3.61 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.8-5.0 1770/1.7=81, 1772=76, 1765/914=67, 2231/2242=58...(10) Violated in 4 structures by 0.05 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 2 73 3 - 5.9-8.2 Violated in 20 structures by 2.41 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 8 structures by 0.02 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.2-3.8 3.5=100 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.68: HG3 GLU 60 + HE22 GLN 64 OK 68 81 85 99 2.4-6.6 914/1.7=79, ~2242=48, 3.0/925=47, 2237=44...(10) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 5.8-7.6 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 8.9-12.0 Violated in 3 structures by 0.40 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.93: HB3 GLN 64 + HE22 GLN 64 OK 90 100 90 100 4.3-5.4 4.6=83, 2335/3.5=80, 3.0/394=52, ~912=52...(9) HB2 GLU 60 + HE22 GLN 64 OK 36 97 38 100 2.9-5.7 1.8/925=75, 3.0/923=71, ~916=58, ~914=50...(9) QB GLU 67 - HE22 GLN 64 far 5 92 5 - 5.1-7.6 QG GLU 53 - HE22 GLN 64 far 2 90 3 - 4.4-8.3 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.3-8.6 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.6-10.6 Violated in 8 structures by 0.05 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.66: HB3 GLU 60 + HE22 GLN 64 OK 66 76 88 100 2.7-5.6 3.0/923=73, ~914=52, 916/1.7=52, ~2242=47...(9) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.6-11.6 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 10.0-13.4 Violated in 12 structures by 0.31 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 2.1-5.2 917/1.7=81, 2321/3.5=74, 1697/388=61, 4.9/394=45...(8) Violated in 2 structures by 0.04 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 7.3-10.6 Violated in 20 structures by 4.52 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.45: QG2 THR 56 + HE22 GLN 64 OK 45 100 45 100 2.9-6.3 1770=99, 1772/1.7=94, 2.1/184=76, 1765/923=64...(8) HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 10.0-12.9 Violated in 20 structures by 0.95 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 0 89 0 - 6.3-8.7 Violated in 20 structures by 2.45 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.1-3.6 2384=65, 1.8/933=64, 3.1/936=46, 3.1/937=44...(19) QB ARG 70 - H LEU 65 far 0 68 0 - 7.5-8.7 QB ARG 46 - H LEU 65 far 0 63 0 - 8.3-10.8 Violated in 15 structures by 0.09 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 100 2.3-3.9 1.8/2348=74, 2344=67, 909/201=55, 2334/2352=46...(16) HB VAL 88 - H LEU 65 far 0 57 0 - 5.4-8.5 Violated in 1 structures by 0.01 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.6-4.2 2348=100, 1.8/931=73, 910/201=54, 2335/2352=47...(18) QB GLU 67 - H LEU 65 far 12 78 15 - 4.3-5.3 HB2 LEU 68 - H LEU 65 far 4 85 5 - 4.5-7.3 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.9-8.9 QG GLU 53 - H LEU 65 far 0 98 0 - 7.7-8.7 QB GLU 85 - H LEU 65 far 0 81 0 - 9.1-11.2 QB GLN 71 - H LEU 65 far 0 100 0 - 9.2-10.5 Violated in 18 structures by 0.30 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.2-3.6 1.8/930=81, 2382=80, 3.1/936=53, 3.1/937=51...(20) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.3-4.8 1698=81, 1697/201=73, 2.9/202=54, 2326/2340=38...(21) HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.5-10.8 Violated in 20 structures by 0.50 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.8-4.2 2.1/936=59, 2.1/937=56, 3.0/930=55, 2393=52...(17) QD2 LEU 68 + H LEU 65 OK 32 99 35 93 3.7-6.8 2505/930=55, ~2485=27, ~2378=27, 166/3.0=21...(12) QD2 LEU 87 - H LEU 65 far 0 73 0 - 6.5-10.7 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.6-10.9 Violated in 5 structures by 0.09 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.8-3.5 2400=80, 2.1/937=67, 3.1/930=62, 2.1/935=58...(23) QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.2-8.5 QD1 LEU 84 - H LEU 65 far 0 85 0 - 6.6-9.2 QD2 LEU 89 - H LEU 65 far 0 81 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.4-4.0 2408=80, 2.1/936=74, 793/3.0=68, 3.1/930=65...(19) Violated in 3 structures by 0.01 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.1-4.8 2315=94, 2261/936=77, 779/203=76, 2374/937=73...(16) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.2-4.2 2340=82, 1.8/2352=82, 3.0/2348=77, 3.0/931=77...(16) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.6-10.5 HA ARG 44 - H LEU 65 far 0 76 0 - 9.0-11.1 Violated in 2 structures by 0.04 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.9-4.4 2.5/942=75, 3.3/941=74, 1.8/2439=58, 2441=46...(14) HB3 PHE 92 - H ARG 66 far 0 83 0 - 5.6-6.9 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.2-12.8 Violated in 12 structures by 0.09 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 98 2.1-2.8 3.3=72, 2.1/942=45, 952/209=36, 3147/945=28...(11) QB ALA 61 - H ARG 66 far 0 76 0 - 6.3-7.1 HB2 LYS 80 - H ARG 66 far 0 100 0 - 6.8-11.4 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.8-3.0 2.1/941=83, 4.3=58, 2.5/940=52, 4.2/209=41...(16) QB ALA 95 - H ARG 66 far 0 60 0 - 8.4-9.1 QB ALA 43 - H ARG 66 far 0 68 0 - 8.5-10.8 QG ARG 74 - H ARG 66 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.1-3.2 4.6=59, 3.1/946=52, 2364/945=46, 3.1/947=44...(17) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.7-4.4 3162=80, 2.1/945=69, 2429/3.0=66, 2425/941=59...(11) Violated in 2 structures by 0.03 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.1-4.4 2767=83, 2.1/944=71, 3147/941=65, 3845/3.0=54...(14) QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.3-9.3 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.6-12.0 Violated in 6 structures by 0.05 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 3.4-4.5 3.1/943=64, 2.1/947=61, 5.0=58, 936/4.5=46...(16) QD1 LEU 84 - H ARG 66 far 4 85 5 - 4.4-7.1 QD1 LEU 87 - H ARG 66 far 2 85 3 - 5.1-7.2 QD2 LEU 89 - H ARG 66 far 0 81 0 - 8.2-9.4 Violated in 6 structures by 0.05 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.3-4.8 2.1/946=85, 5.0=81, 793/3.6=77, 3.1/943=76...(19) Violated in 14 structures by 0.06 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.6-4.6 2262/945=76, 2261/946=66, 2374/947=57, 2367/943=57...(14) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.5-9.9 HB3 ARG 44 - H ARG 66 far 0 76 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 3.3-4.9 3.3/952=83, 2.5/953=60, 1.8/2434=60, 2436=57...(14) HA CYS 69 - H GLU 67 far 0 97 0 - 6.2-6.9 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.7-12.6 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.6-11.0 Violated in 12 structures by 0.07 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.6-4.0 2.5/951=78, 2472=74, 1.8/2468=62, 190/3.0=37...(14) HG3 GLU 60 - H GLU 67 far 0 81 0 - 8.4-11.7 Violated in 6 structures by 0.06 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.0-2.3 2479=76, 2.5/950=39, 2.5/2468=31, 4.0/217=27...(16) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.9-5.8 QB GLN 71 - H GLU 67 far 0 87 0 - 6.7-8.1 QB GLU 85 - H GLU 67 far 0 100 0 - 8.4-11.1 HB2 PRO 112 - H GLU 67 far 0 71 0 - 8.5-9.5 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.4-11.0 QB GLN 59 - H GLU 67 far 0 95 0 - 9.7-10.5 HG3 MET 83 - H GLU 67 far 0 65 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 3.2-3.6 2437=59, 941/209=52, 2.1/953=35, 3.3/949=29...(22) HB2 LYS 80 - H GLU 67 far 0 100 0 - 6.6-11.0 QB ALA 61 - H GLU 67 far 0 76 0 - 7.8-8.3 Violated in 20 structures by 0.25 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.95: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.8-2.6 4.2=92, 2.1/952=88, 942/209=62, 2235/951=54...(20) QB ALA 63 + H GLU 67 OK 32 65 60 82 4.6-5.2 2.1/214=34, 4.9/214=24, 2462/951=17, 7.7/954=15...(11) QG ARG 74 - H GLU 67 far 0 97 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.4-5.2 943/209=76, 5.8/952=49, 3.1/957=47, 2381=44...(16) Violated in 4 structures by 0.05 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 6.38 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.73: QD2 LEU 68 + H GLU 67 OK 73 92 80 100 2.8-6.1 970/963=65, 2457/950=50, 2451/2468=45, 809/5.8=40...(21) HG LEU 65 - H GLU 67 far 2 99 3 - 5.4-7.1 QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.2-10.5 Violated in 9 structures by 0.39 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 65 + H GLU 67 OK 90 100 90 100 5.2-6.2 946/209=80, 3.1/954=72, 5.8/952=55, 3.1/2383=35...(15) QD1 LEU 84 + H GLU 67 OK 24 85 33 88 4.6-7.2 2431/3.6=49, 990/195=43, 2427/952=30, 2413/4.2=21...(6) QD1 LEU 87 - H GLU 67 far 4 85 5 - 5.8-7.9 Violated in 14 structures by 0.18 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.96: H CYS 69 + H LEU 68 OK 96 100 100 96 2.4-2.7 4.7=39, 987/4.0=35, 2515/971=34, 3.0/967=28...(13) H GLU 60 - H ALA 116 far 0 62 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.2 HA LEU 118 - H ALA 116 far 0 48 0 - 6.8-7.2 HA3 GLY 57 - H ALA 116 far 0 70 0 - 9.3-10.4 HA GLU 60 - H LEU 68 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.9 3.0=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 3.7-4.2 3874=96, 3.6/565=53, 2.5/3860=33, 5.0/1691=31...(13) HA ALA 63 - H LEU 68 far 0 78 0 - 6.2-7.1 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.2-8.2 HA GLU 85 - H LEU 68 far 0 99 0 - 8.6-11.8 HA GLU 85 - H ALA 116 far 0 70 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.3-2.7 217=85, 3.4/973=55, 956/970=31, 950/5.2=27...(16) QE PHE 47 - H LEU 68 far 0 73 0 - 4.8-6.6 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 8.4-13.0 HH2 TRP 72 - H LEU 68 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.8-4.2 162/2.9=83, 1688/982=81, ~117=58, 166/977=58...(16) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: HE22 GLN 59 + H ALA 116 OK 99 99 100 100 4.5-5.2 856/2.9=80, ~850=58, ~1658=53, 857/978=46...(15) QD PHE 92 + H ALA 116 OK 97 100 98 100 4.3-5.5 1687/982=80, 2.2/964=70, 147/977=56, 3200/979=51...(12) H PHE 50 - H LEU 68 far 0 40 0 - 7.8-9.8 HE22 GLN 107 - H ALA 116 far 0 78 0 - 8.3-12.4 QD PHE 92 - H LEU 68 far 0 71 0 - 9.4-10.8 H LEU 96 - H ALA 116 far 0 95 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 6 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 100 100 100 100 3.4-3.5 3.6=85, 2.1/982=68, 2.9/565=56, 5.4/3874=23...(13) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 3.0=100 HA LEU 65 + H LEU 68 OK 26 53 98 51 3.1-4.2 2485/4.8=26, 166/980=13, 5.4/2446=12, 2387/4.6=9 HA GLN 59 - H ALA 116 far 0 87 0 - 5.7-7.2 HA LEU 89 - H ALA 116 far 0 100 0 - 6.6-7.6 QD PRO 38 - H LEU 68 far 0 67 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.78: HA CYS 69 + H LEU 68 OK 78 78 100 100 5.0-5.3 3.0/959=94, 5.8=68, 6.1/970=47, 6.1/971=46...(9) HD2 ARG 66 - H LEU 68 far 12 100 13 - 5.3-7.4 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.2-7.4 HD2 ARG 66 - H ALA 116 far 0 71 0 - 9.2-13.6 HB2 CYS 49 - H LEU 68 far 0 95 0 - 9.6-13.3 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.9-12.3 Violated in 13 structures by 0.06 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.6-4.2 2534=67, 809/3.0=66, 2.1/971=63, 2.1/2528=47...(15) QG2 VAL 119 - H ALA 116 far 5 65 8 - 3.9-6.3 HG LEU 65 - H LEU 68 far 0 99 0 - 5.5-6.9 QD2 LEU 87 - H LEU 68 far 0 60 0 - 5.6-10.7 HG LEU 65 - H ALA 116 far 0 70 0 - 8.8-11.9 Violated in 5 structures by 0.13 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.8-4.3 2.1/970=73, 2514=62, 195/3.0=58, 2.1/2528=52...(18) Violated in 12 structures by 0.18 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.97: HB3 LEU 68 + H LEU 68 OK 90 90 100 99 2.1-3.6 4.0=66, 3.1/970=51, 3.1/971=48, 3.0/2528=38...(14) QB ALA 117 + H ALA 116 OK 67 68 100 99 4.0-4.2 1693=76, 1695/533=65, ~1624=26, 4.7/1662=26...(15) HG3 ARG 70 - H LEU 68 far 0 100 0 - 4.6-7.9 QB ALA 63 - H LEU 68 far 0 87 0 - 6.1-6.9 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.1-11.9 QB ALA 63 - H ALA 116 far 0 56 0 - 9.1-10.1 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 11 assignments used, quality = 0.65: QB GLU 67 + H LEU 68 OK 65 73 100 88 1.8-3.3 4.0=48, 3.4/963=37, 2.5/2477=22, 6.2/959=13...(10) HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.2-5.6 QB GLU 114 - H ALA 116 far 0 59 0 - 4.3-4.7 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.9-6.0 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.1-5.8 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.7-7.2 QB GLN 59 - H ALA 116 far 0 65 0 - 7.0-8.3 QB GLU 85 - H ALA 116 far 0 44 0 - 7.8-9.4 QB GLU 85 - H LEU 68 far 0 71 0 - 9.4-12.3 QB PRO 75 - H LEU 68 far 0 98 0 - 9.8-12.5 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.9-11.6 Violated in 11 structures by 0.08 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 10 assignments used, quality = 0.46: HG LEU 118 + H ALA 116 OK 46 64 88 83 4.2-4.7 3913/565=40, 1293/533=31, 3888/3.6=21, 6.8/1693=17...(8) HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.0-6.1 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.4-5.7 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.0-9.7 QB ARG 46 - H LEU 68 far 0 76 0 - 6.3-9.1 HB VAL 104 - H ALA 116 far 0 56 0 - 6.3-8.0 HB3 GLU 81 - H ALA 116 far 0 69 0 - 8.6-13.8 HG LEU 122 - H ALA 116 far 0 64 0 - 8.9-10.5 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.5-12.0 QB ARG 123 - H ALA 116 far 0 42 0 - 9.7-11.8 Violated in 20 structures by 0.65 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 1 out of 10 assignments used, quality = 0.65: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.6-3.9 1623/2.9=67, 575/533=49, 2.9/544=41, 5.4/3874=31...(15) HA ARG 66 - H LEU 68 poor 18 44 50 84 4.1-5.1 3.6/217=38, 2446=34, 5.5/976=30, 2541/7.5=11...(10) HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.9-7.5 HD3 PRO 58 - H ALA 116 far 0 97 0 - 7.2-8.2 HA VAL 104 - H ALA 116 far 0 63 0 - 8.1-9.2 HA GLU 81 - H LEU 68 far 0 69 0 - 8.2-11.2 HA ARG 48 - H LEU 68 far 0 68 0 - 8.7-10.7 HA3 GLY 110 - H ALA 116 far 0 99 0 - 9.1-9.5 QA GLY 128 - H ALA 116 far 0 95 0 - 9.5-22.6 HA GLU 81 - H ALA 116 far 0 99 0 - 9.6-13.6 Violated in 5 structures by 0.02 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.41: QB GLU 67 + H LEU 68 OK 41 46 100 89 1.8-3.3 4.0=60, 3.4/217=30, 2.5/2477=21, 6.2/980=15...(10) HB3 PRO 58 - H ALA 116 far 2 76 3 - 4.2-5.6 QB GLU 114 - H ALA 116 far 0 90 0 - 4.3-4.7 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.9-6.0 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.1-5.8 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.7-7.2 QB GLN 59 - H ALA 116 far 0 96 0 - 7.0-8.3 QB GLU 85 - H ALA 116 far 0 71 0 - 7.8-9.4 QB GLU 85 - H LEU 68 far 0 44 0 - 9.4-12.3 QB PRO 75 - H LEU 68 far 0 68 0 - 9.8-12.5 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.7-5.6 1618/2.9=88, 2.1/978=82, 1678/982=68, ~1619=60...(13) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.1-9.4 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.8-8.3 HB3 ARG 44 - H LEU 68 far 0 62 0 - 7.7-10.8 Violated in 18 structures by 0.30 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 3.0-3.6 1619/2.9=87, 2.1/977=67, 3885/3.0=60, 2305=57...(16) QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.64: QD2 LEU 89 + H ALA 116 OK 64 90 73 98 4.3-5.6 1680/982=81, 1287/565=70, 3744/3805=25, 3198=22...(6) QD1 LEU 65 - H LEU 68 far 0 72 0 - 5.4-7.1 QD1 LEU 84 - H LEU 68 far 0 62 0 - 5.5-7.4 QD1 LEU 87 - H LEU 68 far 0 62 0 - 6.0-8.2 QD1 LEU 65 - H ALA 116 far 0 100 0 - 7.3-8.1 QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.0-12.9 Violated in 20 structures by 0.63 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.6-4.2 809/3.0=73, 2534=66, 2.1/2514=49, 2.1/2528=45...(17) QG2 VAL 119 - H ALA 116 far 7 100 8 - 3.9-6.3 HG LEU 65 - H LEU 68 far 0 72 0 - 5.5-6.9 QD2 LEU 87 - H LEU 68 far 0 51 0 - 5.6-10.7 HG LEU 65 - H ALA 116 far 0 100 0 - 8.8-11.9 Violated in 4 structures by 0.06 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.9-8.9 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.7-2.9 1691=88, 2.9/565=53, 1295/533=42, 1680/979=33...(20) HG LEU 62 - H ALA 116 far 0 99 0 - 4.4-5.9 HG LEU 62 - H LEU 68 far 0 69 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 9 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.0-4.2 1693=92, 1695/533=73, 4.7/1662=30, ~1624=30...(15) HB3 LEU 68 + H LEU 68 OK 68 68 100 99 2.1-3.6 4.0=79, 3.1/980=52, 3.1/2514=37, 3.0/2528=35...(15) HG3 ARG 70 - H LEU 68 far 2 71 3 - 4.6-7.9 QB ALA 63 - H LEU 68 far 0 44 0 - 6.1-6.9 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.1-11.9 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.6-10.7 QB ALA 63 - H ALA 116 far 0 71 0 - 9.1-10.1 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-3.4 1.8/986=73, 2552=70, 4.3/198=36, 312/91=25...(11) HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.0-11.3 HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.2-8.5 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: HB3 CYS 69 + H CYS 69 OK 98 99 100 98 2.1-3.6 1.8/984=72, 2545=72, 4.3/198=35, 311/91=33...(11) HG2 PRO 112 - H CYS 69 far 0 78 0 - 9.1-11.1 Violated in 5 structures by 0.01 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.56: HB2 LEU 68 + H CYS 69 OK 56 57 100 98 2.4-4.3 4.3=66, 3.1/2515=49, 4.0/959=47, 3.1/2535=30...(12) QB GLU 67 - H CYS 69 far 10 97 10 - 4.0-5.5 QB GLN 71 - H CYS 69 far 2 99 3 - 4.6-5.7 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.5-7.3 HG3 MET 83 - H CYS 69 far 0 89 0 - 8.2-11.7 QB GLU 85 - H CYS 69 far 0 97 0 - 8.3-10.6 Violated in 12 structures by 0.24 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.80: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.6=100 HD3 ARG 70 + H ARG 70 OK 37 78 48 100 3.3-5.4 3.3/989=69, 3.0/2607=54, 3.0/2603=47, 1.8/2599=44...(16) Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.0-2.6 3.3=84, 2.5/2607=35, 2.5/2603=29, 276/222=27...(16) QG PRO 75 - H ARG 70 far 0 98 0 - 5.3-8.4 HB2 GLU 81 - H ARG 70 far 0 87 0 - 7.3-11.6 QB GLU 76 - H ARG 70 far 0 100 0 - 9.4-11.1 QB GLN 82 - H ARG 70 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 2.5-4.5 2996/2.9=74, 2573/3.3=56, 2574/2607=49, 2572/2603=41...(13) QD1 LEU 87 - H ARG 70 poor 15 100 25 61 4.5-6.0 6.6/992=20, 2563/4.3=18, 2560/4.3=18, 304/97=15 ?HB3 LEU 73 - H ARG 70 lone 4 95 28 17 4.2-7.8 277/4.6=7, 2556/3.6=7, 2560/4.3=2, 2563/4.3=2 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.2-8.5 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.4-12.8 Violated in 4 structures by 0.07 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.72: QD2 LEU 68 + H ARG 70 OK 61 73 88 94 3.8-5.9 5.2/194=47, 2530/97=33, 6.4/196=31, 7.0/195=25...(11) ?HB3 LEU 73 + H ARG 70 OK 30 100 30 99 4.2-7.8 2555/3.6=85, 2559/4.3=75, 1904/2.9=49, 2564/4.3=32...(7) Violated in 4 structures by 0.09 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 88 + H ARG 70 OK 87 100 90 97 4.2-6.0 3150/3.6=67, 2561/4.3=54, 2557/4.3=53, 3165/97=45...(6) ?HB3 LEU 73 - H ARG 70 lone 3 99 30 10 4.2-7.8 2554/3.6=4, 2557/4.3=3, 2561/4.3=2 Violated in 16 structures by 0.19 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + H ARG 74 far 2 100 3 - 5.8-6.6 HD3 ARG 78 + H ARG 74 far 0 100 0 - 7.8-12.2 HB2 ASP 37 + H ARG 74 far 0 71 0 - 9.7-15.4 Violated in 20 structures by 1.27 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 3 assignments used, quality = 0.95: QD ARG 74 + H ARG 74 OK 87 98 93 96 3.0-4.6 1270/4.0=44, 2653/3.0=42, 5.2=31, ~1265=30...(13) HD3 PRO 75 + H ARG 74 OK 55 68 83 98 3.0-4.7 1.8/313=71, 2704=42, 2677/4.0=26, 2688/314=24...(16) HD2 ARG 70 + H ARG 74 OK 24 73 35 93 3.0-5.6 3.3/995=42, 3.0/3659=36, 1.8/2605=33, 3.0/2604=31...(9) Violated in 5 structures by 0.03 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.86: QB ARG 70 + H ARG 74 OK 86 89 98 99 3.1-4.7 2.5/314=68, 2.5/3659=53, 2.5/2604=46, 3.3/2605=40...(13) QG PRO 75 - H ARG 74 far 15 98 15 - 4.8-6.1 QB GLU 76 - H ARG 74 far 0 100 0 - 5.6-6.4 QB GLN 82 - H ARG 74 far 0 100 0 - 7.6-10.1 HB2 GLU 81 - H ARG 74 far 0 87 0 - 9.0-12.0 Violated in 6 structures by 0.08 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 9 assignments used, quality = 0.95: QE MET 83 + H ARG 74 OK 83 100 93 90 2.7-4.7 2937/1001=31, 1635/1929=29, 1643/5.6=24, 1912/5.4=24...(11) HB3 ARG 74 + H ARG 74 OK 62 63 100 98 3.6-4.1 4.0=75, 4.5/313=37, 4.5/2704=32, 3.2/994=28...(16) HG2 ARG 70 + H ARG 74 OK 22 71 33 97 2.7-5.5 2.5/995=54, 3659=48, 3.8/314=42, 1.8/2604=38...(10) QB LEU 84 - H ARG 74 far 0 93 0 - 5.6-7.4 QD LYS 80 - H ARG 74 far 0 63 0 - 5.9-8.5 HG2 ARG 78 - H ARG 74 far 0 100 0 - 7.0-11.3 HB3 GLU 41 - H ARG 74 far 0 68 0 - 9.1-13.1 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 lone 8 56 98 14 2.2-4.0 213/314=10, 1645/996=4 HG3 ARG 70 - H ARG 74 far 7 90 8 - 3.6-6.2 HB3 ARG 78 - H ARG 74 far 0 90 0 - 6.4-10.7 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.3-10.8 Violated in 14 structures by 0.25 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.0-3.8 1.8/997=96, 4.6=78, 3.8/290=62, 3.1/1001=51...(16) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 2.2-4.0 752/290=39, 235/3.6=37, 1781/1001=32, 1920/1929=32...(9) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.2-4.0 2681/2704=64, 1900/4.6=61, 2649/3.6=59, 1906/290=55...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.5-4.8 3.1/997=88, 1790=83, 1783/3.6=81, 106/290=76...(16) Violated in 1 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.8-4.5 3.1/997=87, 1929=83, 1928/290=75, 2.1/1001=74...(16) ?HB3 LEU 73 + H ARG 74 OK 22 39 100 57 2.2-4.0 237/3.6=17, 1777/1001=16, 755/290=15, 1915/5.4=11...(7) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 74 OK 80 97 100 82 2.2-4.0 236/3.6=29, 754/290=24, 1901/4.6=24, 2636/2647=18...(10) HG LEU 73 + H ARG 74 OK 73 73 100 100 1.8-4.6 3.0/997=76, 2.1/1001=56, 2.1/1929=52, 5.4=44...(15) QD1 LEU 84 + H ARG 74 OK 62 63 100 100 2.6-4.9 2683/313=50, 2996/314=38, 2680/2704=38, 2573/995=33...(16) QD1 LEU 87 - H ARG 74 far 0 63 0 - 5.3-7.3 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.21: ?HB3 LEU 73 + H ARG 74 OK 21 100 100 21 2.2-4.0 2681/2704=21 QG2 VAL 77 - H ARG 74 far 0 100 0 - 5.4-7.0 QD2 LEU 86 - H ARG 74 far 0 100 0 - 5.8-8.0 QG1 VAL 77 - H ARG 74 far 0 96 0 - 7.4-8.9 QG1 VAL 88 - H ARG 74 far 0 90 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.3-4.2 2.5/1010=83, 1.8/1011=78, 2737=69, 2748/3.0=68...(12) Violated in 5 structures by 0.02 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 77 + H GLU 76 OK 99 100 100 100 4.5-4.8 2.1/1741=66, 2763/294=59, 2770=58, 2779/1005=55...(11) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.0-3.4 1741=82, 1737/294=68, 1731/3.4=58, 2694/3.6=54...(12) QD2 LEU 86 - H GLU 76 far 0 99 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.35: QD1 LEU 84 + H GLU 76 OK 35 99 35 100 5.3-7.4 3007/3.6=77, 2697/3.6=76, 3006/310=71, 2680/2705=52...(6) ?HB3 LEU 73 - H GLU 76 poor 8 96 23 38 5.7-7.5 1003/292=22, 2695/3.6=14, 1636/1012=7 QD1 LEU 87 - H GLU 76 far 0 99 0 - 8.7-10.8 Violated in 20 structures by 1.18 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 78 + H GLU 76 far 11 87 13 - 5.1-6.9 HB3 LYS 80 + H GLU 76 far 0 96 0 - 6.0-9.1 HG3 ARG 70 + H GLU 76 far 0 87 0 - 6.2-10.3 Violated in 20 structures by 0.77 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.85: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.2-2.9 3.4=90, 2.5/1011=43, 2.5/1005=42, 4.0/294=37...(16) QG PRO 75 - H GLU 76 poor 19 76 25 - 3.9-4.5 QB GLN 82 - H GLU 76 far 0 97 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.5 2.5/1010=81, 1.8/1005=74, 2743/3.0=72, 2741=66...(13) HG2 PRO 40 - H GLU 76 far 0 78 0 - 9.2-12.9 Violated in 15 structures by 0.16 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.92: HB3 ARG 74 + H GLU 76 OK 83 100 100 83 2.6-3.8 4.0/292=35, 4.5/310=35, 4.5/311=28, 6.0/2719=21...(7) QE MET 83 + H GLU 76 OK 52 76 100 68 2.2-3.6 1643/3.6=41, 1636/1008=19, 1647/296=18, 1641/311=12 HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.3-8.0 HG LEU 84 - H GLU 76 far 0 78 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 5.8-8.6 QB ARG 66 + H GLU 76 far 0 97 0 - 9.6-12.5 Violated in 20 structures by 3.06 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 100 2.3-4.1 2.5/1017=77, 2779/2763=63, 1.8/2755=63, 5.3=50...(10) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 3.5-3.7 2.1/1737=75, 2774=72, 2.1/2763=58, 2759/295=47...(13) HB2 MET 83 - H VAL 77 far 0 83 0 - 5.5-7.9 Violated in 20 structures by 0.14 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 99 2.9-3.7 4.0=75, 3.4/294=57, 1731/1737=55, 2.5/1015=52...(11) QG PRO 75 - H VAL 77 far 0 98 0 - 5.3-5.9 QB GLN 82 - H VAL 77 far 0 100 0 - 6.0-8.9 QB ARG 70 - H VAL 77 far 0 89 0 - 7.5-9.7 Violated in 3 structures by 0.01 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.63: QE MET 83 + H VAL 77 OK 53 71 98 77 2.2-4.1 1025/295=35, 1730/1737=34, 1645/1019=31, 1643/6.9=10...(7) HG2 ARG 78 + H VAL 77 OK 21 83 28 93 3.7-5.9 3.0/1019=49, 2829/295=36, 1730/1737=31, 1.8/2832=27...(10) QD LYS 80 - H VAL 77 far 0 99 0 - 7.1-9.1 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.7-12.1 QB LEU 84 - H VAL 77 far 0 99 0 - 9.2-11.3 Violated in 2 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.94: HB3 ARG 78 + H VAL 77 OK 94 100 95 99 4.1-4.9 1026/295=69, 1729/1737=66, 2776/1016=49, 3.0/2832=33...(11) HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.1-12.0 Violated in 20 structures by 0.56 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.8-5.0 1.8/1021=75, 3.5/1026=75, 3.0/2829=67, 3.0/2831=61...(13) HE2 LYS 80 - H ARG 78 far 0 93 0 - 5.8-9.4 Violated in 12 structures by 0.10 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 4.2-5.2 1.8/1020=83, 3.5/1026=78, 3.0/2829=71, 3.0/2831=64...(13) Violated in 18 structures by 0.11 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.84: HG2 MET 83 + H ARG 78 OK 84 100 88 96 3.8-5.7 2946/4.0=55, 2780/4.0=47, 3.3/1025=46, 2983=45...(7) Violated in 14 structures by 0.45 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.71: HG2 GLU 76 + H ARG 78 OK 71 100 73 99 4.1-5.9 2744/300=56, 2779/4.0=56, 5.3/295=54, 2737/296=53...(8) HG2 GLU 85 - H ARG 78 far 0 100 0 - 8.8-11.2 HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.9-12.1 Violated in 16 structures by 0.45 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 3.4-3.7 2759=84, 2.1/1738=68, 2.1/2764=53, 2774/295=53...(12) Violated in 1 structures by 0.01 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 7 assignments used, quality = 0.82: QE MET 83 + H ARG 78 OK 64 71 98 93 1.8-4.0 1018/295=33, 1645/1026=30, 3.3/1022=28, 1647=26...(15) HG2 ARG 78 + H ARG 78 OK 51 83 63 99 2.4-4.4 3.0/1026=48, 1.8/2831=34, 2829=33, 2816/4.0=33...(15) QD LYS 80 - H ARG 78 far 0 99 0 - 6.6-8.5 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.2-12.3 QB LEU 84 - H ARG 78 far 0 99 0 - 8.5-10.6 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + H ARG 78 OK 100 100 100 100 2.3-3.3 4.0=64, 1729/1738=45, 1019/295=45, 3.0/2829=39...(16) HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.0-8.9 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 2.0-2.5 1738=84, 1737/295=57, 2.1/1024=57, 2.1/2764=44...(18) QG1 VAL 77 + H ARG 78 OK 83 96 88 99 4.1-4.3 2.1/1738=58, 4.0=58, 2.1/1024=57, 672/3.6=46...(17) QD2 LEU 86 - H ARG 78 far 0 100 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.8-2.0 1737=88, 2.1/1016=49, 2.1/2763=42, 1738/295=38...(19) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 3.1-3.4 2.1/1737=58, 2.1/1016=49, 2763=46, 672/3.0=45...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.9-5.2 1.8/1030=81, 3.5/1035=74, 3.0/2830=64, 3.0/2833=58...(13) HE2 LYS 80 - H SER 79 far 12 93 13 - 4.8-7.3 HD3 ARG 66 - H SER 79 far 0 60 0 - 9.7-15.5 Violated in 13 structures by 0.19 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.3-4.6 1.8/1029=77, 3.5/1035=73, 3.0/2830=63, 3.0/2833=57...(11) Violated in 2 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.49: QG GLN 82 + H SER 79 OK 49 63 98 80 1.9-4.3 1056/322=45, 2934=40, 4.5/320=31, 1354/326=6 Violated in 8 structures by 0.10 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 7.8-10.0 Violated in 20 structures by 5.41 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H SER 79 far 0 81 0 - 6.3-7.6 QB ARG 66 + H SER 79 far 0 98 0 - 8.6-12.1 Violated in 20 structures by 3.15 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 99 99 100 99 2.2-4.4 3.0/1035=57, 2830=51, 4.2/328=44, 2816/4.6=41...(12) QE MET 83 + H SER 79 OK 80 97 85 97 2.8-4.7 1645/1035=39, 1646/322=31, 1070/320=30, 1642/1029=27...(17) QD LYS 80 - H SER 79 far 0 81 0 - 5.2-7.9 QB LEU 84 - H SER 79 far 0 99 0 - 6.9-9.0 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.1-12.1 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.1-12.6 Violated in 5 structures by 0.04 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.86: HB3 ARG 78 + H SER 79 OK 86 87 100 99 1.9-3.5 3.0/328=61, 4.6=48, 3.0/2830=39, 3.5/1030=35...(14) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.7-7.6 HG3 ARG 70 - H SER 79 far 0 87 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 96 96 100 100 4.7-5.7 1729/1035=76, 2766=67, 4.0/321=63, 5.7/328=50...(13) QD2 LEU 86 - H SER 79 far 0 99 0 - 6.0-8.1 QG1 VAL 77 - H SER 79 far 0 100 0 - 6.9-7.5 QG1 VAL 88 - H SER 79 far 0 98 0 - 9.8-12.2 Violated in 17 structures by 0.34 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.9-3.8 1.8/1039=83, 2895=64, 731/2.9=64, 2864/4.0=60...(15) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.1 1.8/1037=75, 285/2.9=63, 2893=60, 2868/4.0=58...(16) HD2 ARG 78 - H LYS 80 far 7 87 8 - 4.9-9.4 HD2 ARG 66 - H LYS 80 far 0 99 0 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.7-4.0 2.5/1039=60, 289/4.0=59, 2.5/1041=58, 5.1=58...(15) QE MET 83 + H LYS 80 OK 74 87 88 97 3.3-5.7 1639/2.9=73, 1650=42, 1649/334=38, 1644/3.6=24...(12) HG2 ARG 78 - H LYS 80 far 2 95 3 - 5.0-8.5 QB LEU 84 - H LYS 80 far 0 100 0 - 5.8-7.8 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.0-9.8 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-4.1 4.9=89, 730/2.9=83, ~283=58, 3.9/1039=57...(11) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.2-3.6 4.0=100 HG3 ARG 70 - H LYS 80 far 4 87 5 - 5.3-9.3 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.8-4.6 2.5/2896=75, 4.8/1049=71, 3.9/1047=68, 4.8/1048=64...(11) HD3 ARG 66 - H GLU 81 poor 20 78 25 - 4.5-11.0 HD2 ARG 78 - H GLU 81 far 2 100 3 - 5.8-11.0 HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.1-10.1 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 3.6-5.0 2861/3.6=60, 1636/1649=52, 3028/2913=51, 2860/1049=50...(10) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.3-9.1 QD2 LEU 89 - H GLU 81 far 0 100 0 - 9.1-12.2 QD1 LEU 65 - H GLU 81 far 0 95 0 - 9.6-12.3 Violated in 4 structures by 0.05 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.4-4.8 3.0/1049=84, 3.0/1048=74, 5.0=67, 730/3.6=65...(15) Violated in 3 structures by 0.04 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H GLU 81 OK 96 96 100 100 2.1-4.2 1.8/1049=89, 4.4=63, 3.0/1047=46, 1060/335=42...(17) HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.0-9.8 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.4-9.1 Violated in 9 structures by 0.13 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 95 96 2.4-4.0 1.8/1048=51, 4.4=36, 3.0/1047=30, 4.0/334=26...(16) HB3 GLU 113 - H GLU 81 far 0 71 0 - 7.5-12.1 HB3 PRO 112 - H GLU 81 far 0 92 0 - 8.4-11.4 HB2 ARG 74 - H GLU 81 far 0 63 0 - 8.5-11.9 Violated in 18 structures by 0.59 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.84: HB2 GLU 81 + H GLU 81 OK 84 87 100 97 2.6-3.7 1.8/2920=48, 2921=47, 3.0/1051=40, 3.0/2912=32...(15) QB GLN 82 - H GLU 81 far 10 100 10 - 3.8-5.2 QG PRO 75 - H GLU 81 far 0 98 0 - 4.6-6.0 QB ARG 70 - H GLU 81 far 0 89 0 - 4.7-8.0 HB2 GLU 113 - H GLU 81 far 0 81 0 - 7.0-11.7 QB GLU 76 - H GLU 81 far 0 100 0 - 9.4-10.8 Violated in 14 structures by 0.35 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 1.8-3.9 3.0/1050=65, 1.8/2912=59, 3.0/2920=52, 1375/3.0=49...(16) HG3 GLU 113 - H GLU 81 far 0 73 0 - 5.0-11.5 HB2 MET 83 - H GLU 81 far 0 83 0 - 5.3-6.9 Violated in 2 structures by 0.02 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 2.0-4.4 1.8/1051=75, 2912=69, 3.0/1050=67, 2906/3.0=57...(15) QG GLN 82 + H GLU 81 OK 53 83 73 88 3.3-5.8 4.3/335=41, 4.5/350=31, 7.1/1050=14, 7.1/2920=14...(13) HG3 GLN 71 - H GLU 81 far 0 73 0 - 9.9-14.3 Violated in 2 structures by 0.01 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.89: HE2 LYS 80 + H GLN 82 OK 89 95 98 96 3.5-5.7 2871/1060=61, 2894/335=52, 285/2905=36, 3.9/1061=27...(8) HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.1-12.0 Violated in 5 structures by 0.17 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.70: QG GLN 82 + H GLN 82 OK 70 81 100 87 1.8-3.6 4.3=40, 1031/322=30, 4.5/338=28, 305/2.9=26...(11) HG2 GLU 113 - H GLN 82 far 0 100 0 - 6.3-10.4 Violated in 2 structures by 0.04 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 poor 18 85 58 36 3.8-4.8 3040=27, ~362=10, ~220=3 HG2 GLU 114 - H GLN 82 far 0 85 0 - 9.6-14.0 Violated in 20 structures by 0.83 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.1-4.4 2914=77, 3.0/1062=64, 1375/3.6=56, 3.0/2922=43...(10) HB2 MET 83 - H GLN 82 far 15 99 15 - 4.3-6.0 HG3 GLU 113 - H GLN 82 far 0 100 0 - 5.5-11.2 Violated in 15 structures by 0.22 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 113 + H GLN 82 far 0 96 0 - 8.2-12.0 HB3 PRO 112 + H GLN 82 far 0 100 0 - 8.5-11.0 HB2 ARG 74 + H GLN 82 far 0 92 0 - 9.2-12.0 Violated in 20 structures by 5.48 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.37: HB3 LYS 80 + H GLN 82 OK 37 96 40 97 4.2-5.8 1048/335=61, 3.0/2905=36, 2871/1054=35, 3.0/1061=24...(13) HB3 ARG 78 - H GLN 82 far 9 87 10 - 4.8-7.4 HG3 ARG 70 - H GLN 82 far 0 87 0 - 7.3-11.1 Violated in 20 structures by 0.88 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.81: HB3 MET 83 + H GLN 82 OK 66 89 80 93 3.9-6.1 4.0/338=59, 4.2/1646=41, 3.0/2982=30, 6.6/1056=27...(7) HG2 LYS 80 + H GLN 82 OK 43 71 63 97 3.8-7.0 3.0/1060=64, 5.0/339=45, 3.9/1054=42, 3.9/2905=32...(12) Violated in 6 structures by 0.05 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 96 2.7-3.8 1.8/2922=48, 3.0/1058=48, 4.6=43, 4.0/335=39...(10) QG PRO 75 - H GLN 82 far 0 87 0 - 5.7-7.5 QB ARG 70 - H GLN 82 far 0 97 0 - 6.0-9.6 QB GLU 76 - H GLN 82 far 0 78 0 - 9.1-11.2 Violated in 7 structures by 0.08 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-3.6 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 8.9-12.3 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 2.1-4.1 1719/1.7=82, 1720=65, ~446=36, 2.1/416=30...(7) QG ARG 48 + HE21 GLN 91 OK 36 100 48 75 2.6-6.7 3.4/414=52, ~1995=30, 1162/1.7=17, 6.0/416=9 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.2-10.2 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 9.4-12.1 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.0-10.7 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 70 + H MET 83 far 2 87 3 - 6.1-11.3 HA LEU 73 + H MET 83 far 0 71 0 - 7.6-9.3 QD ARG 74 + H MET 83 far 0 92 0 - 8.8-11.1 Violated in 20 structures by 2.30 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.37: HD2 ARG 78 + H MET 83 OK 37 100 38 98 3.2-9.1 3.5/1077=76, 1642/1648=58, 1029/320=54, ~2812=46 HE2 LYS 80 - H MET 83 far 14 93 15 - 5.2-6.7 HD3 ARG 66 - H MET 83 far 0 60 0 - 7.3-12.2 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.5-12.2 Violated in 17 structures by 1.70 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.89: HG2 MET 83 + H MET 83 OK 89 100 90 99 2.1-4.3 2984=56, 311/2.9=45, 1.8/2981=43, 3.3/1648=39...(14) HB2 CYS 69 - H MET 83 far 0 100 0 - 6.9-10.3 Violated in 17 structures by 0.42 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 7.8-9.8 Violated in 20 structures by 5.75 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 7 assignments used, quality = 0.90: QE MET 83 + H MET 83 OK 86 87 100 99 1.9-4.0 1648=54, 3.3/1068=46, 1640/2.9=42, 1645/1077=32...(19) QB LEU 84 + H MET 83 OK 24 100 25 97 4.1-5.0 3013/348=48, 2.3/1074=43, 3014=32, 3000/4.0=30...(13) HG2 ARG 78 - H MET 83 far 7 95 8 - 3.1-8.0 QD LYS 80 - H MET 83 far 0 93 0 - 5.2-7.1 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.2-8.3 HG2 ARG 70 - H MET 83 far 0 97 0 - 6.6-10.7 Violated in 14 structures by 0.11 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.79: QD2 LEU 73 + H MET 83 OK 79 93 85 100 4.1-6.8 1784/2.9=82, 2.1/1073=73, 3067/1074=71, 3.1/1075=66...(15) Violated in 15 structures by 0.36 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 73 + H MET 83 OK 94 99 95 100 3.8-5.8 2997/1074=86, 2.1/1072=81, 1924/2.9=78, 1635/1648=73...(16) ?HB3 LEU 73 - H MET 83 poor 14 39 38 - 5.3-7.9 QD2 LEU 62 - H MET 83 far 0 96 0 - 8.6-10.5 Violated in 4 structures by 0.14 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 2.3-3.9 3025/348=71, 3004/4.0=58, 1636/1648=54, 2.3/3014=54...(16) QD1 LEU 87 - H MET 83 far 2 99 3 - 5.1-7.2 QD2 LEU 89 - H MET 83 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.25: ?HB3 LEU 73 + H MET 83 OK 25 100 25 100 5.3-7.9 1895/1073=74, 1894/1072=73, 1898/2981=69, 1897/1648=58...(9) QD2 LEU 68 - H MET 83 far 0 97 0 - 9.0-13.1 Violated in 20 structures by 1.56 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.30: HB2 LEU 73 + H MET 83 OK 30 93 33 100 4.8-7.0 1.8/1075=80, 3.1/1072=64, 3.1/1073=61, ~1784=42...(10) ?HB3 LEU 73 - H MET 83 poor 17 91 23 84 5.3-7.9 1781/1072=54, 1920/1073=36, 1903/2981=25, 1902/1648=24 Violated in 18 structures by 1.07 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.45: HB3 ARG 78 + H MET 83 OK 45 97 50 93 3.6-6.5 1645/1648=52, 2946/1068=45, 3.5/1067=38, 4.6/320=35...(6) HG3 ARG 70 - H MET 83 far 0 97 0 - 6.2-10.3 Violated in 18 structures by 1.03 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 1.9-3.8 4.1=57, 3004/3025=47, 4.0/348=39, 3000/3013=38...(16) HG3 GLU 81 - H LEU 84 far 2 95 3 - 4.3-6.8 HG3 GLU 113 - H LEU 84 far 0 89 0 - 7.4-12.2 HB VAL 77 - H LEU 84 far 0 90 0 - 8.9-11.6 Violated in 7 structures by 0.09 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 7 assignments used, quality = 0.98: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.2-3.0 3013=61, 2.3/3025=42, 321/3022=37, 1087/355=31...(19) QE MET 83 + H LEU 84 OK 26 97 30 91 3.1-5.0 1636/3025=30, 1640/3.6=26, 1648/353=25, 4.2/1078=22...(14) HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.0-7.2 HG2 ARG 78 - H LEU 84 far 0 99 0 - 5.2-9.9 HG2 ARG 70 - H LEU 84 far 0 87 0 - 5.8-9.1 QD LYS 80 - H LEU 84 far 0 81 0 - 5.8-7.6 Violated in 6 structures by 0.05 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.6-2.8 3025=99, 2.3/3013=64, 2.1/3022=59, 3004/1078=45...(19) QD1 LEU 87 + H LEU 84 OK 36 100 38 97 3.6-5.2 3123/3.0=52, 3117/3013=38, 3097=32, 3115/1081=24...(14) ?HB3 LEU 73 - H LEU 84 far 2 95 3 - 3.6-6.7 QD2 LEU 89 - H LEU 84 far 0 100 0 - 8.1-10.1 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.2-5.5 2997/3025=95, 2993/3022=77, 1923/3.0=75, 2.1/1082=70...(19) ?HB3 LEU 73 - H LEU 84 poor 13 39 58 59 3.6-6.7 1777/1082=15, 2969/1078=15, 2955/2980=14, 2963/4.1=12...(7) QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.1-8.7 HB3 ARG 44 - H LEU 84 far 0 81 0 - 9.0-11.5 Violated in 2 structures by 0.04 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.9-5.2 3067/3025=91, 2938/3013=84, 1784/3.6=82, 2.1/1081=74...(20) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 81 + H GLU 85 far 5 65 8 - 3.1-6.9 HB2 MET 83 + H GLU 85 far 0 65 0 - 4.3-5.9 Violated in 20 structures by 1.66 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.74: HB VAL 88 + H GLU 85 OK 74 95 88 89 3.5-5.8 1092/360=34, 2.1/1089=31, 3001/1087=29, ~3151=21...(11) HB2 LEU 87 - H GLU 85 far 0 98 0 - 5.6-8.4 Violated in 20 structures by 0.79 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.72: HG2 GLU 85 + H GLU 85 OK 72 78 100 92 1.9-2.5 1.8/3037=40, 326/3.0=38, 2911=26, ~1389=24...(12) HG2 GLU 81 - H GLU 85 far 2 100 3 - 3.6-7.2 HG2 GLU 114 - H GLU 85 far 0 78 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 17 97 18 - 3.0-5.7 QB GLN 82 + H GLU 85 far 0 100 0 - 4.8-5.5 QB ARG 70 + H GLU 85 far 0 73 0 - 6.1-9.1 QG PRO 75 + H GLU 85 far 0 90 0 - 7.3-9.9 HB2 GLU 113 + H GLU 85 far 0 93 0 - 7.8-9.5 HG LEU 93 + H GLU 85 far 0 99 0 - 9.9-14.0 Violated in 20 structures by 1.08 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.92: QB LEU 84 + H GLU 85 OK 92 93 100 98 2.2-3.2 3012=58, 3.3/355=43, 2.3/3024=40, 2.5/3021=38...(16) HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.5-6.4 QE MET 83 - H GLU 85 far 0 100 0 - 5.2-6.8 HG2 ARG 78 - H GLU 85 far 0 100 0 - 6.4-11.5 QD LYS 80 - H GLU 85 far 0 63 0 - 6.9-8.9 HG2 ARG 70 - H GLU 85 far 0 71 0 - 7.0-11.5 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.0-11.6 Violated in 1 structures by 0.01 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.84: HB3 LEU 86 + H GLU 85 OK 69 96 73 100 4.4-6.4 3.2/358=91, 4.1/357=65, 6.8=45, 3.1/1090=44...(11) HB3 LEU 89 + H GLU 85 OK 47 99 53 90 5.0-7.7 5.7/1089=47, 1886/5.8=46, 7.1/1084=37, 5.7/1090=22...(7) HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.4-9.4 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.2-10.7 Violated in 10 structures by 0.07 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H GLU 85 OK 100 100 100 100 3.2-4.2 2.1/1084=98, 3151/3.0=81, ~3032=50, ~3033=39...(12) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + H GLU 85 OK 100 100 100 100 2.6-4.3 3077/360=69, 1105/357=48, 827/5.8=41, 3049/1091=36...(15) QG1 VAL 88 + H GLU 85 OK 81 90 90 100 4.3-5.7 2.1/1084=96, 2.1/1089=69, ~3151=47, 3032/3.0=39...(11) QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.4-4.2 3024=87, 2.3/1087=83, 2.1/3021=63, 3025/355=63...(16) QD1 LEU 87 + H GLU 85 OK 84 100 85 99 3.8-5.2 3123/3.6=59, 3117/1087=48, 1104/357=43, 3097/355=33...(16) QD2 LEU 89 - H GLU 85 far 0 100 0 - 6.1-8.2 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.4-8.9 Violated in 1 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.67: HB VAL 88 + H LEU 86 OK 67 99 73 93 3.9-5.8 1084/360=58, 4.0/362=37, 3001/3009=36, 1110/359=20...(9) HB2 LEU 87 - H LEU 86 far 5 100 5 - 4.5-6.3 Violated in 20 structures by 0.80 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.8-6.6 HG3 GLU 81 + H LEU 86 far 0 95 0 - 4.9-9.7 HG3 GLU 113 + H LEU 86 far 0 89 0 - 8.1-11.1 Violated in 20 structures by 1.91 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 4.9-6.9 QB ARG 70 + H LEU 86 far 0 100 0 - 7.9-10.8 QG PRO 75 + H LEU 86 far 0 100 0 - 9.0-11.6 HG LEU 93 + H LEU 86 far 0 92 0 - 9.8-13.1 Violated in 20 structures by 1.90 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 2 out of 6 assignments used, quality = 0.95: HB2 LEU 86 + H LEU 86 OK 86 87 100 99 2.2-3.6 3.2=76, 2.9/3075=37, 3.1/3077=35, 3055/3080=34...(17) HG LEU 86 + H LEU 86 OK 67 76 90 97 1.6-3.9 2.1/3077=44, 3075=43, 2.1/1099=41, 342/3.2=34...(15) HG LEU 87 - H LEU 86 far 3 68 5 - 3.4-6.6 QB LEU 84 - H LEU 86 far 0 65 0 - 4.1-4.8 QE MET 83 - H LEU 86 far 0 98 0 - 6.1-7.5 HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.0-11.5 Violated in 8 structures by 0.10 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.0-3.6 3.2=100 HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.9-6.5 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 87 + H LEU 86 OK 94 99 95 100 3.2-5.6 3114/3.2=84, 1106/359=73, 3134/1101=65, 847/377=52...(14) QD2 LEU 68 - H LEU 86 far 0 73 0 - 8.5-12.6 HG LEU 65 - H LEU 86 far 0 92 0 - 9.1-12.6 Violated in 4 structures by 0.08 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.5-2.7 3077=100, 2.1/3075=70, 827/3.0=70, 2.1/1099=66...(22) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.2-6.0 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.8-4.3 3080=96, 2.1/3075=73, 2.1/3077=72, 3055/3.2=66...(21) Violated in 8 structures by 0.09 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 73 + H LEU 86 OK 89 99 90 100 4.0-6.2 2.1/1101=95, 2997/3023=74, 3110/1097=70, 1103/359=69...(14) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.2-8.3 HB3 ARG 44 - H LEU 86 far 0 99 0 - 8.4-12.0 Violated in 11 structures by 0.39 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.42: QD2 LEU 73 + H LEU 86 OK 42 100 43 100 3.6-6.0 3068/3080=67, 1102/359=52, 1784/382=50, 3065/3.2=50...(14) Violated in 19 structures by 1.03 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.6-5.1 1788=82, 3134/1106=70, 3133/1104=68, 2.1/1103=66...(11) Violated in 11 structures by 0.10 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.82: QD1 LEU 73 + H LEU 87 OK 82 100 83 100 3.7-6.0 1927=89, 3115/1104=87, 2.1/1102=83, 3110/1106=81...(12) HB3 ARG 44 - H LEU 87 far 0 93 0 - 6.6-9.9 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.7-8.3 Violated in 6 structures by 0.21 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.3-3.4 3096=75, 2.1/3091=62, 2.1/3100=58, 348/3.0=48...(22) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.8-6.2 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.7-7.8 QD1 LEU 65 - H LEU 87 far 0 83 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.3-2.9 3049/1104=75, 827/3.6=70, 4.7=63, 3077/359=63...(16) QG1 VAL 88 - H LEU 87 far 2 76 3 - 4.8-5.6 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.5-4.1 3091=97, 2.1/1104=74, 847/3.0=66, 2.1/3100=65...(20) HG LEU 65 - H LEU 87 far 0 78 0 - 7.2-10.9 Violated in 1 structures by 0.02 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 87 OK 86 87 100 100 3.2-4.3 3.2/376=64, 3161/364=61, 4.3/366=42, 2.1/1110=31...(16) Violated in 2 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.1-4.1 4.1=96, 3.2/359=70, 3.1/1105=58, 2.9/3076=53...(17) HB3 LEU 89 - H LEU 87 far 0 100 0 - 5.2-6.8 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.8-9.2 HB3 LEU 62 - H LEU 87 far 0 85 0 - 9.9-12.7 Violated in 3 structures by 0.02 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 3 out of 7 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 87 OK 82 87 98 97 2.1-3.9 3.2/359=42, 1.8/1108=42, 4.1=42, 3.1/1105=33...(15) HG LEU 87 + H LEU 87 OK 65 68 98 98 1.5-3.8 2.1/1104=52, 2.1/3091=48, 3100=36, 3.0/1110=28...(16) HG LEU 86 + H LEU 87 OK 53 76 75 94 1.8-4.6 2.1/1105=40, 2.9/1108=34, 3075/359=29, 342/4.1=26...(13) QB LEU 84 - H LEU 87 far 0 65 0 - 4.1-5.3 QE MET 83 - H LEU 87 far 0 98 0 - 6.6-8.3 QB ARG 48 - H LEU 87 far 0 100 0 - 8.0-9.8 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.9-13.2 Violated in 2 structures by 0.01 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.4-3.7 4.0=59, 3.1/1104=49, 3.1/1106=46, 3.0/3100=45...(19) HB VAL 88 + H LEU 87 OK 54 100 55 98 3.8-4.9 2.1/1107=45, 3.0/376=43, 1092/359=41, 3160/364=39...(13) Violated in 1 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.1-2.3 2.9=98, 3.6/445=34, 1725/431=28, 3232/3241=17...(16) QG ARG 48 - H ALA 95 far 0 100 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 3.8-5.3 2.1/1113=80, 3311/1111=74, 1189/445=67, 1749/1114=47...(15) Violated in 14 structures by 0.24 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 96 + H ALA 95 OK 77 81 95 100 4.5-5.4 2.1/1112=70, 4.8/445=57, 1181/431=48, 768/439=47...(21) Violated in 20 structures by 0.40 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 3.9-4.5 1713/1111=89, ~246=61, 1749/1112=59, ~1727=44...(9) Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.77: HG2 PRO 112 + H VAL 88 OK 63 78 83 97 4.5-7.0 1129/401=60, 3149/1121=52, 3789/2768=44, ~3139=37...(8) HB3 CYS 69 + H VAL 88 OK 38 99 55 69 4.1-6.3 2557/1121=60, 2560/1123=24 Violated in 12 structures by 0.21 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.99: HB VAL 88 + H VAL 88 OK 98 99 100 99 2.1-2.7 2.1/1121=59, 4.0=49, 2.1/2768=47, 1130/401=30...(20) HB2 LEU 87 + H VAL 88 OK 34 100 35 97 2.2-4.3 1.8/1119=49, 3107=37, 3.1/1123=35, 4.0/369=31...(18) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.92: HG LEU 87 + H VAL 88 OK 88 96 93 100 1.8-4.3 2.1/1123=66, 3.0/1119=57, 2.1/3093=54, 3.0/3107=48...(18) HG LEU 86 + H VAL 88 OK 35 98 38 95 3.8-6.6 3075/362=41, 3076/369=40, 2.1/1122=31, 3111/3093=19...(15) HG LEU 84 - H VAL 88 far 4 78 5 - 4.5-6.7 HG3 PRO 112 - H VAL 88 far 0 71 0 - 5.2-7.1 QE MET 83 - H VAL 88 far 0 76 0 - 7.4-8.9 QB ARG 48 - H VAL 88 far 0 93 0 - 7.7-9.3 Violated in 11 structures by 0.20 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 2.9-4.2 4.4=63, 1.8/3107=61, 3.1/1123=54, 4.0/369=47...(18) HG LEU 89 - H VAL 88 far 0 89 0 - 6.8-7.4 QD LYS 80 - H VAL 88 far 0 65 0 - 9.7-12.5 Violated in 10 structures by 0.15 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.97: HB3 LEU 89 + H VAL 88 OK 94 99 95 100 4.8-5.4 1131/401=71, 1146/405=50, 5.7/1121=43, 5.7/2768=40...(16) HB3 LEU 86 + H VAL 88 OK 47 100 48 100 4.3-6.1 4.1/369=64, 3.2/362=63, 5.6/372=40, 6.0/1119=37...(16) HB3 LEU 65 - H VAL 88 far 10 97 10 - 4.5-7.2 HB3 LEU 62 - H VAL 88 far 0 71 0 - 8.0-10.5 Violated in 13 structures by 0.19 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 2.0-2.9 3161=89, 676/3.0=54, 2.1/2768=53, 2.1/1117=51...(21) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.2-3.8 2768=96, 2.1/1121=79, 2.1/1117=61, 3166/365=43...(20) QD2 LEU 86 + H VAL 88 OK 78 81 100 97 2.3-4.5 3049/1123=48, 4.7/369=36, 4.5/362=31, 3052/4.4=19...(17) QD1 LEU 93 - H VAL 88 far 0 73 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.5-3.6 3098=61, 3.1/1119=59, 2.1/3093=58, 1104/369=57...(26) QD1 LEU 84 - H VAL 88 far 2 100 3 - 4.8-6.1 QD1 LEU 65 - H VAL 88 far 2 95 3 - 4.8-7.2 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + H VAL 88 OK 85 100 85 100 4.1-7.0 3115/1123=87, 3110/3093=76, 1103/369=67, 1100/362=52...(10) QD2 LEU 62 + H VAL 88 OK 84 100 85 99 5.1-6.4 2262/2768=84, 1133/401=62, 3148/1121=56, 3141/3.0=46...(8) HB3 ARG 44 - H VAL 88 far 0 93 0 - 6.8-10.2 Violated in 5 structures by 0.05 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.51: HG2 PRO 112 + H LEU 89 OK 51 60 88 97 2.8-5.5 1.8/3813=57, 2.3/470=49, 3811=38, 1116/401=28...(10) HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.7-8.2 Violated in 2 structures by 0.12 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 5 assignments used, quality = 0.94: HB VAL 88 + H LEU 89 OK 92 100 100 92 2.1-4.0 4.4=39, 2.1/3166=39, 2.1/1138=36, 3160/401=34...(12) QG GLU 99 + H GLN 101 OK 22 75 33 92 3.7-5.2 4.3/231=35, 1613/1677=30, 3477/3493=26, 3457/3494=25...(12) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.7-6.6 QG GLU 125 - H GLN 101 far 0 68 0 - 8.5-14.9 QB GLN 107 - H GLN 101 far 0 58 0 - 8.9-11.4 Violated in 1 structures by 0.02 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.3-2.7 4.0=68, 3.1/3196=42, 1146/404=40, 3184/3198=36...(16) HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.4-7.7 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.6-6.7 HB3 LEU 62 - H LEU 89 far 0 71 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.44: QD1 LEU 87 + H LEU 89 OK 44 63 83 85 3.8-5.9 5.0/401=33, 4.6/366=29, 6.3/3088=18, 6.6/3166=14...(12) QD1 LEU 65 - H LEU 89 far 2 93 3 - 4.5-6.7 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.5-7.9 HG LEU 73 - H LEU 89 far 0 73 0 - 7.4-10.9 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.9-11.1 Violated in 20 structures by 0.67 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 4.3-5.1 2262/4.3=78, 3177/3.0=74, 3747/3813=60, 2314=57...(11) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.2-9.3 HB3 ARG 44 - H LEU 89 far 0 93 0 - 9.4-12.6 Violated in 1 structures by 0.00 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 7 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.2-2.7 1.8/1135=64, 3535=46, 2.9/4109=35, 1213/467=34...(23) HG3 GLN 101 + H GLN 101 OK 65 97 68 100 2.2-4.7 2.9/1135=46, 1.8/4109=44, 4105=38, 4089/2.9=35...(26) HB3 PRO 97 - H GLN 101 far 0 60 0 - 4.6-5.9 QB GLU 99 - H GLN 101 far 0 87 0 - 4.8-5.4 HB3 PRO 58 - H GLN 101 far 0 97 0 - 8.5-10.9 HG LEU 68 - H LEU 89 far 0 58 0 - 9.4-13.3 QG PRO 126 - H GLN 101 far 0 100 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 10 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.7-3.6 4.1=45, 1.8/3535=44, 2.9/4109=39, 2.9/4105=35...(23) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-6.7 HB VAL 104 - H GLN 101 far 0 97 0 - 5.1-6.5 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.1-7.1 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.5-6.5 HG LEU 93 - H LEU 89 far 0 64 0 - 5.9-9.1 QB ARG 123 - H GLN 101 far 0 100 0 - 6.6-10.9 HG LEU 93 - H GLN 101 far 0 81 0 - 6.7-8.9 QB GLN 82 - H LEU 89 far 0 60 0 - 8.7-9.8 QB ARG 70 - H LEU 89 far 0 87 0 - 9.0-10.6 Violated in 12 structures by 0.29 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 8 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 100 100 100 100 2.2-3.0 3494=59, 235/454=56, 2.1/1677=45, 3.0/474=45...(21) HG3 PRO 112 - H LEU 89 far 13 86 15 - 3.2-5.5 HG LEU 87 - H LEU 89 far 0 84 0 - 4.3-7.1 HG2 ARG 103 - H GLN 101 far 0 90 0 - 5.5-7.8 HG LEU 86 - H LEU 89 far 0 81 0 - 5.8-6.7 HG LEU 84 - H LEU 89 far 0 87 0 - 6.3-8.4 HG2 GLN 91 - H LEU 89 far 0 64 0 - 6.9-7.9 HG2 ARG 123 - H GLN 101 far 0 100 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 5 assignments used, quality = 0.99: HG12 ILE 100 + H GLN 101 OK 97 100 98 100 2.5-4.6 2.9/1136=67, 3493=57, 3492/454=56, 2.1/3489=52...(20) HB2 LEU 96 + H GLN 101 OK 58 63 93 100 3.5-4.7 4096/4109=45, 3.2/1140=44, 1186/468=36, 4090/4105=35...(17) HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.1-8.8 QG ARG 66 - H LEU 89 far 0 68 0 - 7.6-9.5 Violated in 3 structures by 0.02 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.7-4.1 4.3=73, 676/3.6=60, 2.1/1130=50, 3161/365=44...(16) QG1 VAL 119 - H GLN 101 far 10 65 15 - 4.5-7.3 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.3-10.2 Violated in 13 structures by 0.05 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 11 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 93 98 95 100 2.9-4.1 2.1/1136=63, 1677=52, 3.2/474=42, 4.0/454=38...(23) QQG VAL 104 + H GLN 101 OK 81 85 100 96 3.5-3.9 1211/467=32, 3501/2.9=30, 3591/1140=27, 3596/4109=26...(17) QG1 VAL 88 + H LEU 89 OK 68 74 95 96 2.3-3.5 2.1/1138=48, 4.3=41, 2.1/1130=38, 2768/365=28...(15) HB3 LEU 96 + H GLN 101 OK 54 60 93 98 2.2-3.0 3.2/1140=31, ~3509=24, 3.2/1141=24, 3.8/468=23...(22) QD1 ILE 100 + H GLN 101 OK 26 97 28 99 3.8-4.7 3.2/1136=47, 3488/454=38, 2732/3.6=37, 3.0/1677=37...(21) QD2 LEU 86 - H LEU 89 far 2 87 3 - 4.1-5.3 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.7-6.0 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.9-7.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 5.6-9.9 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.3-4.0 3358=81, 3331/2.9=77, 1609/1677=69, 3463/1136=60...(27) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 2.3-5.1 2.1/1140=89, 3352=83, 3465/1677=76, 3464/1136=71...(24) QD2 LEU 96 - H LEU 89 far 0 75 0 - 8.8-10.6 Violated in 1 structures by 0.01 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 + H GLU 90 far 0 100 0 - 9.3-13.0 HA CYS 69 + H GLU 90 far 0 68 0 - 9.7-11.6 Violated in 20 structures by 4.95 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.5 3.3=94, 1157/403=36, 3204/407=19, 5.7/1144=18...(9) HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 89 + H GLU 90 OK 97 100 100 97 2.1-3.6 1.8/1146=58, 3.0/1145=45, 4.6=41, 4.0/404=37...(11) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.6-8.0 Violated in 3 structures by 0.02 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.94: HG LEU 89 + H GLU 90 OK 94 97 100 97 3.4-4.5 3.0/1144=67, 3.0/1146=58, 3186=38, 3187/404=34...(9) HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.6-10.4 Violated in 17 structures by 0.36 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.1-4.0 1.8/1144=87, 4.6=62, 3.0/1145=60, 1131/404=57...(12) HB3 LEU 86 - H GLU 90 far 0 100 0 - 5.9-7.7 HB3 LEU 65 - H GLU 90 far 0 97 0 - 7.2-9.0 HB3 LEU 62 - H GLU 90 far 0 71 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 93 + H GLU 90 far 5 90 5 - 4.5-7.6 QD1 LEU 65 + H GLU 90 far 0 63 0 - 5.0-7.5 HG LEU 73 + H GLU 90 far 0 97 0 - 9.2-12.4 Violated in 20 structures by 1.80 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.24: QD1 LEU 93 + H GLU 90 OK 24 89 60 45 4.3-6.9 ~3277=27, 7.5/406=18, 3270/5.5=8 HG LEU 65 - H GLU 90 far 0 68 0 - 5.8-10.3 QD2 LEU 68 - H GLU 90 far 0 89 0 - 8.4-12.3 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.3-10.6 Violated in 20 structures by 0.95 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 + H GLN 91 poor 20 100 20 - 5.5-6.1 H LEU 96 + H GLN 91 far 0 85 0 - 7.5-8.3 H PHE 50 + H GLN 91 far 0 81 0 - 7.9-8.7 HZ PHE 92 + H GLN 91 far 0 73 0 - 9.7-10.2 Violated in 20 structures by 0.81 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.87: HZ PHE 47 + H GLN 91 OK 87 87 100 100 3.0-3.8 85=73, 87/3.0=51, 3153/3155=42, 293/1159=41...(14) H LEU 86 - H GLN 91 far 0 99 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.0-5.2 HA PRO 112 - H GLN 91 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 6.3-7.6 Violated in 20 structures by 2.79 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H GLN 91 OK 100 100 100 100 3.9-5.3 1171/413=61, 3217/3.4=56, 291/85=55, 3216/1155=54...(16) HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.5-12.6 Violated in 14 structures by 0.28 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 4 assignments used, quality = 0.84: QD1 LEU 65 + H GLN 91 OK 49 99 50 99 3.4-5.6 2.1/1153=56, 2401/413=51, 3219/3.0=49, 2394/5.8=31...(16) QD2 LEU 89 + H GLN 91 OK 49 98 53 95 4.6-5.7 4.8/403=40, 3185/1158=34, 6.2/1157=26, 856/6.4=24...(15) QD1 LEU 87 + H GLN 91 OK 38 99 53 73 4.2-6.1 6.2/3155=23, 6.6/1159=22, 292/85=19, 1123/368=18...(8) QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.6-9.8 Violated in 9 structures by 0.04 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.91: HG3 GLN 91 + H GLN 91 OK 91 95 100 97 4.1-4.7 4.9=62, 4.9/413=45, 295/85=40, 3216/1153=39...(10) HB3 LEU 62 - H GLN 91 far 0 78 0 - 8.9-10.2 Violated in 19 structures by 0.23 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 5.0-6.6 QB LEU 84 + H GLN 91 far 0 65 0 - 6.6-8.1 HG3 PRO 109 + H GLN 91 far 0 83 0 - 8.9-11.0 HB2 LEU 62 + H GLN 91 far 0 73 0 - 9.4-10.5 Violated in 20 structures by 2.42 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.91: QB GLU 90 + H GLN 91 OK 91 98 100 93 2.8-3.0 4.0=65, 3.3/403=46, 1164/413=28, 7.1/1155=12...(10) HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.86: HB2 PHE 92 + H GLN 91 OK 86 95 100 91 4.3-4.5 4.0/413=57, 3168/6.4=25, 7.1=21, 7.5/1155=17...(11) HA CYS 69 - H GLN 91 far 0 100 0 - 9.0-10.2 HD2 ARG 66 - H GLN 91 far 0 68 0 - 9.4-12.9 Violated in 20 structures by 0.19 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.94: QG1 VAL 88 + H GLN 91 OK 94 100 98 96 4.1-4.7 1169/413=47, 3.2/3155=42, 293/85=37, 2262/2312=22...(13) QD1 LEU 93 - H GLN 91 far 2 73 3 - 4.8-6.6 QD2 LEU 86 - H GLN 91 far 0 81 0 - 6.2-7.8 HB3 LEU 96 - H GLN 91 far 0 98 0 - 8.2-11.0 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.9-10.9 Violated in 20 structures by 0.42 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 91 far 12 97 13 - 4.6-5.4 QG1 VAL 119 + H GLN 91 far 0 99 0 - 8.9-10.2 Violated in 20 structures by 1.17 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 8.6-11.9 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 1.9-3.3 1719=98, 1720/1.7=87, 2.9/446=54, ~416=26...(7) QG ARG 48 + HE22 GLN 91 OK 29 100 35 83 2.5-7.0 3.4/1995=43, ~414=39, ~1996=36, 1064/1.7=22 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 7.8-10.3 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.0-12.5 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 4.9-5.2 1157/413=81, 1143/406=60, 5.3/2935=43, 6.8=40...(13) HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.6-10.5 HG3 GLN 64 - H PHE 92 far 0 98 0 - 9.7-11.8 Violated in 18 structures by 0.11 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 4.9-5.8 2.1/1169=91, 3.0/3158=63, 6.2/2935=37, 7.8/406=24...(6) HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.2-8.6 Violated in 19 structures by 0.39 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.82: HB3 PRO 112 + H PHE 92 OK 82 98 95 88 4.5-5.0 3796/1169=49, 3751/2317=42, 3139/3158=28, 144/4.5=26...(6) QB ALA 61 - H PHE 92 far 0 99 0 - 5.6-6.9 HG LEU 96 - H PHE 92 far 0 71 0 - 6.4-9.6 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.8-11.2 Violated in 20 structures by 0.52 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.4-7.1 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.1-8.5 Violated in 20 structures by 1.98 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.74: HB3 LEU 65 + H PHE 92 OK 74 90 83 100 4.5-5.7 3.1/2401=70, 3.1/1171=65, 2364/1169=51, 315/425=42...(8) HB3 LEU 89 - H PHE 92 far 5 100 5 - 5.4-6.2 HB3 LEU 62 - H PHE 92 far 0 85 0 - 6.6-7.9 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.3-10.8 Violated in 20 structures by 0.57 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.0-3.9 2769=72, 1159/413=61, 2.1/1165=55, 2262/2317=55...(13) QD1 LEU 93 - H PHE 92 far 13 73 18 - 4.0-6.4 HB3 LEU 96 - H PHE 92 far 0 98 0 - 6.6-9.5 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.2-9.0 QG2 ILE 100 - H PHE 92 far 0 97 0 - 9.0-11.0 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.1-10.1 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 1.9-3.8 2401=71, 2394/3.0=62, 2.1/1171=51, 3.1/1168=41...(19) QD2 LEU 89 + H PHE 92 OK 32 76 45 93 4.0-5.4 4.0/2935=30, 3185/429=28, 3200/4.5=26, 4.8/406=24...(14) QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.0-7.3 QD1 LEU 84 - H PHE 92 far 0 81 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 2.9-4.1 2.1/2401=81, 3229/3.0=66, 2409=64, 3.1/1168=60...(18) Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 3.4-4.1 2317=98, 2262/1169=73, 2361/2401=67, 147/4.5=64...(17) QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.3-11.6 HB3 ARG 44 - H PHE 92 far 0 99 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H LEU 93 OK 99 100 100 100 4.2-4.9 147/440=73, 2317/421=63, 3238/444=61, 3228/3.6=61...(10) Violated in 2 structures by 0.02 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.23: HG2 GLN 101 + H GLY 94 OK 23 73 33 98 5.0-7.3 3.4/433=70, 3269/3292=46, 3503/1181=42, ~3302=39...(9) HB VAL 88 - H GLY 94 far 0 65 0 - 8.3-9.7 HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.8-10.8 Violated in 19 structures by 1.19 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 poor 14 100 38 36 5.3-6.1 3.1/3197=27, 3.1/3195=12 HB VAL 119 - H LEU 93 far 0 100 0 - 7.6-9.1 HG2 PRO 58 - H LEU 93 far 0 99 0 - 9.8-11.1 Violated in 20 structures by 0.85 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.9-3.8 1.8/1178=64, 3280=49, 3.1/1179=45, 4.0/422=43...(19) HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.0-8.3 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.9-9.4 HB VAL 104 - H GLY 94 far 0 87 0 - 8.0-9.9 Violated in 1 structures by 0.01 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.0-4.4 1725=98, 2.9/431=83, 3274/3.6=55, 2.1/434=52...(19) QG ARG 48 - H GLY 94 far 0 96 0 - 6.1-9.0 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.6-4.3 1.8/1176=84, 3283=76, 765/422=57, 3.1/1179=54...(18) HB3 LEU 89 - H GLY 94 far 0 65 0 - 6.4-8.2 HB3 LEU 65 - H GLY 94 far 0 97 0 - 8.3-9.6 Violated in 1 structures by 0.02 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 3.9-4.8 3.1/1176=69, 3298=65, 766/422=63, 3.1/1178=63...(17) HB3 LEU 96 - H GLY 94 far 5 100 5 - 4.6-7.0 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.1-7.5 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.2-9.9 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.6-9.5 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.3-11.0 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.6-11.1 Violated in 17 structures by 0.34 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 3.7-4.8 2.1/1179=74, 3292=72, 3.1/1176=70, 881/3.6=69...(19) QD1 LEU 89 - H GLY 94 poor 17 81 45 45 4.3-7.5 6.1/3208=12, 3195/4.6=9, 8.8/1861=9, 396/1176=9...(7) Violated in 14 structures by 0.29 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.7-5.7 3332/3.6=81, 3318/3292=67, 768/422=60, 1113/431=59...(16) Violated in 18 structures by 0.35 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 3.1-4.5 4096/1186=74, 1.8/4101=66, 3503/1188=64, 656/462=58...(15) QG GLN 105 - H LEU 96 far 0 60 0 - 7.3-11.1 HB2 PRO 58 - H LEU 96 far 0 78 0 - 7.8-9.9 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.72: HG3 GLN 101 + H LEU 96 OK 64 76 85 99 4.4-5.6 1.8/1183=69, 3.9/462=47, 4101=44, 4090/1186=42...(13) HB2 GLN 101 + H LEU 96 OK 21 65 33 99 3.8-7.0 2.9/1183=58, 3.0/462=55, 2.9/4101=48, 4.1/468=46...(12) HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.9-7.1 QB GLU 54 - H LEU 96 far 0 96 0 - 8.1-10.1 QB GLU 99 - H LEU 96 far 0 90 0 - 8.9-10.0 Violated in 10 structures by 0.11 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.69: HG LEU 96 + H LEU 96 OK 69 100 70 99 1.9-4.5 2.1/1188=56, 2.1/1189=55, 3.0/1186=51, 3.0/1187=46...(10) QB ALA 61 - H LEU 96 far 0 81 0 - 5.9-7.0 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.9-13.2 Violated in 6 structures by 0.31 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.0-2.3 3.8=76, 1.8/1187=64, 3.0/1185=55, 3.2/1188=47...(15) HG12 ILE 100 - H LEU 96 far 0 100 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.1-3.6 3.8=97, 1.8/1186=81, 3.0/1185=64, 3.2/1188=55...(18) QG2 ILE 100 - H LEU 96 far 0 100 0 - 4.9-7.4 QD1 ILE 100 - H LEU 96 far 0 73 0 - 6.0-7.9 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.5-11.0 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.8-9.6 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 3.3-4.0 2.1/1185=78, 2.1/1189=69, 3.2/1186=60, 3.2/1187=55...(21) Violated in 11 structures by 0.06 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.3-3.9 2.1/1185=79, 2.1/1188=70, 931/3.0=66, 3.2/1186=61...(20) Violated in 9 structures by 0.03 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.80: HA PRO 97 + H GLU 99 OK 80 87 100 92 4.0-4.2 2.5/3444=41, 2.5/3445=39, 2.3/1191=39, 6.5=26...(9) Violated in 4 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 97 98 100 99 2.2-2.9 3.4=91, 2.1/1192=49, 3453/224=34, ~1411=24...(11) HB3 PRO 97 + H GLU 99 OK 77 100 100 77 2.3-4.1 2.3/1190=42, 3.8/3444=19, 3.8/3445=18, 6.2=14...(9) HG3 GLN 101 - H GLU 99 far 0 90 0 - 4.3-7.4 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.6-5.3 QB GLU 54 - H GLU 99 far 0 85 0 - 6.3-8.9 HB2 GLU 125 - H GLU 99 far 0 78 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 99 1.7-3.8 4.1=89, 2.1/1191=48, 1411/3.0=47, 4.3/224=44...(13) HG2 GLN 101 - H GLU 99 far 0 97 0 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 5.2-5.8 1612/3.4=87, 4.0/224=78, 1613/4.1=71, 4.3/453=59...(17) QD1 ILE 100 + H GLU 99 OK 97 97 100 100 3.3-5.0 2725/3.4=89, 3488/224=76, ~3476=58, 2034/3.0=56...(17) HB3 LEU 96 + H GLU 99 OK 48 60 90 88 5.4-6.2 6.0/1190=47, 7.9/3444=23, 7.9/3445=23, 4.8/465=23...(11) QD2 LEU 122 - H GLU 99 poor 7 76 43 20 5.6-8.6 3078/224=12, 425/6.4=8 QD1 LEU 122 - H GLU 99 far 6 78 8 - 5.5-7.7 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.5-7.0 QD2 LEU 118 - H GLU 99 far 0 73 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 100 2.2-2.8 3.4=86, 2.9/1197=36, 1.8/1196=34, 437/4.6=32...(21) QG GLN 105 - HE21 GLN 101 far 5 60 8 - 3.8-9.3 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 7.5-9.2 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 + HE21 GLN 101 far 0 60 0 - 8.0-9.6 Violated in 20 structures by 4.52 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 97 97 100 100 2.9-3.6 3.4=97, 1.8/1194=75, 2.9/1197=39, 4089/475=29...(18) HB2 GLN 101 + HE21 GLN 101 OK 91 99 93 99 2.3-4.6 2.9/1194=57, 1.8/1197=50, 4.6=41, 3.0/475=35...(19) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.4-8.8 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.5-9.2 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 7 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.1-4.2 2.9/1194=68, 4.6=57, 3.0/475=45, 1135/481=41...(21) HG LEU 93 - HE21 GLN 101 poor 19 63 38 81 2.7-7.1 4.3/455=29, 3.0/1199=29, ~3269=26, 2.1/3291=18...(8) HB VAL 104 - HE21 GLN 101 far 2 100 3 - 3.6-7.8 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.6-9.8 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.7-9.8 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 9.1-12.8 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.1-13.6 Violated in 9 structures by 0.11 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 1.7-3.4 1206/1.7=69, 4096/1194=65, 4090/3.4=56, 3.2/1201=52...(24) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.6-7.8 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.70: HB3 LEU 93 + HE21 GLN 101 OK 62 71 93 95 2.6-5.8 2.9/455=61, ~3269=37, ~1205=33, 3.1/3291=30...(8) QB ALA 115 + HE21 GLN 101 OK 21 97 25 86 5.3-7.5 1207/1.7=67, 1679/1201=44, 3253/3291=12, 1681/1200=9 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.1-12.3 Violated in 10 structures by 0.14 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 3 out of 7 assignments used, quality = 0.95: HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 2.5-4.4 1.8/1198=77, 3599/3.4=69, 1208/1.7=62, ~1206=52...(26) QQG VAL 104 + HE21 GLN 101 OK 66 68 100 97 2.1-4.8 3596/1194=44, 3591/1201=36, 3512/4.6=35, 4093/3.4=33...(13) QG2 ILE 100 + HE21 GLN 101 OK 34 100 35 98 4.3-7.2 1609/1201=54, 1677/481=47, 3465/1202=44, 5.9/475=31...(11) QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 5.7-10.9 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.0-8.2 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 6.1-7.6 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.9-3.9 3.2/1198=73, 3503/1194=73, 1209/1.7=69, 2.1/1202=68...(33) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.7-5.6 2.1/1201=85, 3.2/1198=81, 3505/1194=62, ~1209=60...(31) Violated in 7 structures by 0.07 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.5-3.7 3.4=100 QG GLN 105 - HE22 GLN 101 far 11 76 15 - 2.6-10.0 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.4-10.2 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 8.4-12.2 HG2 GLU 114 - HE22 GLN 101 far 0 95 0 - 9.5-17.1 Violated in 13 structures by 0.08 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.8-4.1 3.4=100 HB2 GLN 101 + HE22 GLN 101 OK 24 95 25 100 3.5-5.2 437/3.4=60, 4.6=54, ~1197=40, ~1194=40...(19) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 7.1-10.1 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 9.5-10.3 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.9-12.5 Violated in 16 structures by 0.10 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.98: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.3-5.0 4.6=85, ~1194=55, 3.0/477=51, ~437=49...(19) HB2 LEU 93 + HE22 GLN 101 OK 78 100 80 97 1.9-6.0 1176/433=42, ~1199=36, ~455=35, 3258/1209=33...(12) HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.4-12.7 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 7.4-11.4 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 9.2-13.0 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 9.2-12.3 Violated in 1 structures by 0.01 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.79: HB2 LEU 96 + HE22 GLN 101 OK 79 81 98 100 3.0-4.2 1198/1.7=84, 4096/3.4=72, 1.8/1208=72, 4090/3.4=63...(26) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - HE22 GLN 101 poor 15 100 28 53 4.4-8.7 1679/1209=39, 1199/1.7=22 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 9.5-13.4 Violated in 15 structures by 1.10 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.88: HB3 LEU 96 + HE22 GLN 101 OK 88 90 98 100 3.5-5.1 1.8/1206=86, 3599/3.4=85, ~1198=70, 3.2/1209=59...(30) QD1 LEU 118 - HE22 GLN 101 far 11 63 18 - 5.2-9.8 QG2 ILE 100 - HE22 GLN 101 far 7 100 8 - 5.4-8.4 QD2 LEU 118 - HE22 GLN 101 far 5 97 5 - 5.5-12.3 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 7.0-8.8 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.8-10.9 Violated in 6 structures by 0.02 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 2.4-5.4 1201/1.7=89, 3503/3.4=82, 3.2/1206=77, 4092/3.4=76...(33) Violated in 2 structures by 0.01 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1794/230=30, 1793/457=24, 3448/3437=13...(11) HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.95: QQG VAL 104 + H ALA 102 OK 95 96 100 99 3.9-4.2 1586/2.9=54, 3501/3.6=39, 3512/1214=37, 3591/1212=36...(19) QG2 ILE 100 - H ALA 102 far 2 90 3 - 4.9-5.7 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.3-6.4 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.3-6.3 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.5-7.7 Violated in 14 structures by 0.04 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 96 + H ALA 102 OK 91 93 98 100 5.0-6.0 3331/3.6=78, 3591/1211=77, 4062/1213=73, 4065/1214=70...(18) Violated in 20 structures by 0.43 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: HB2 GLN 101 + H ALA 102 OK 97 100 100 97 2.2-3.7 1.8/1214=64, 3533=49, 3535/457=33, 2.9/4104=30...(12) HG3 GLN 101 - H ALA 102 far 7 100 8 - 3.4-4.5 QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-5.7 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.5-8.0 QG PRO 126 - H ALA 102 far 0 97 0 - 9.5-17.3 Violated in 8 structures by 0.15 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.97: HB3 GLN 101 + H ALA 102 OK 97 97 100 99 2.3-3.5 1.8/1213=77, 3530=53, 3531/457=38, 2.9/4104=35...(14) HB3 ARG 103 - H ALA 102 far 6 73 8 - 4.3-6.4 HB VAL 104 - H ALA 102 far 0 71 0 - 5.2-7.1 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.6-10.5 HG LEU 122 - H ALA 102 far 0 99 0 - 8.0-9.8 HB3 GLU 125 - H ALA 102 far 0 100 0 - 9.9-16.1 HG LEU 118 - H ALA 102 far 0 99 0 - 9.9-11.1 Violated in 5 structures by 0.01 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.97: QG GLN 105 + H GLN 105 OK 97 98 100 99 2.0-3.6 2.1/1216=77, 3605=74, 460/3.0=54, 1588/513=30...(11) HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.5-6.8 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.2-10.8 HG2 GLU 114 - H GLN 105 far 0 100 0 - 9.9-13.7 Violated in 13 structures by 0.17 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.1-2.5 3.2=70, 2.1/1215=48, 3600/3.6=31, 1587/513=27...(9) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.7-8.8 HG2 PRO 109 - H GLN 105 far 0 99 0 - 6.5-8.2 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.0-9.8 QG PRO 126 - H GLN 105 far 0 57 0 - 9.2-17.8 QB GLU 114 - H GLN 105 far 0 90 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 5 assignments used, quality = 0.00: HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.6-5.3 HG LEU 93 + H GLN 105 far 0 99 0 - 5.1-8.7 HB2 PRO 109 + H GLN 105 far 0 96 0 - 8.0-9.1 HB3 PRO 126 + H GLN 105 far 0 81 0 - 9.3-19.1 HB3 PRO 98 + H GLN 105 far 0 93 0 - 9.6-10.4 Violated in 20 structures by 1.45 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.7-5.0 2.1/513=87, 1794/495=63, ~1587=45, 4.8/516=45...(13) Violated in 20 structures by 0.35 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.8-2.3 3.6=79, 2.9/637=55, 1.9/3577=51, 3601/3.0=47...(17) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.6-6.3 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.3-6.8 QD2 LEU 122 - H GLN 105 far 0 98 0 - 6.1-8.1 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.52: QD1 LEU 96 + H GLN 105 OK 52 99 53 100 4.9-6.1 3591/1219=86, 3359=80, 725/637=67, 3589/3577=64...(8) Violated in 20 structures by 0.86 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 2 97 3 - 3.4-7.8 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.9-11.7 Violated in 7 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-4.2 3.8=100 HB2 GLN 101 - HE21 GLN 105 poor 16 63 38 68 3.3-8.4 1229/1.7=24, 6.0/496=24, 5.8/1223=24, ~1229=17...(6) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.3-11.1 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.4-12.5 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.2-13.4 Violated in 3 structures by 0.04 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.48: QB ALA 102 + HE21 GLN 105 OK 48 87 55 100 3.6-7.0 2.1/496=84, ~1588=64, ~497=60, 1796/2.3=55...(8) QB ALA 115 - HE21 GLN 105 far 8 76 10 - 5.5-10.1 Violated in 17 structures by 0.91 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.61: QD1 LEU 93 + HE21 GLN 105 OK 61 89 70 98 3.9-8.6 1230/1.7=70, 2.1/1342=65, 3297=52, ~1231=45 QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 5.2-8.8 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 5.5-9.9 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 5.7-10.8 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.8-9.6 Violated in 10 structures by 0.76 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.7-3.5 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.4-8.7 HG2 PRO 109 - H GLY 106 far 0 93 0 - 7.7-9.0 QG PRO 126 - H GLY 106 far 0 73 0 - 7.9-18.4 QB GLU 114 - H GLY 106 far 0 78 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.4-4.8 4.3=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 - HE22 GLN 105 far 17 97 18 - 4.2-8.4 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 3 assignments used, quality = 0.40: HB2 GLN 101 + HE22 GLN 105 OK 25 99 53 48 3.1-8.5 6.0/497=27, 2.9/4100=14, 3517/7.3=11, 1222/1.7=7 HG3 GLN 101 + HE22 GLN 105 OK 20 97 43 49 3.9-7.7 6.7/497=23, 4100=22, 4093/7.3=11, ~1222=7 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.9-12.8 Violated in 5 structures by 0.40 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.44: QD1 LEU 93 + HE22 GLN 105 OK 44 89 50 99 2.4-9.8 1224/1.7=86, 2.1/1231=68, ~1342=55, 3.9/521=45 HB3 LEU 96 - HE22 GLN 105 far 7 100 8 - 5.4-10.3 QG2 ILE 100 - HE22 GLN 105 far 2 87 3 - 5.6-10.2 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.6-9.8 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 5.7-11.7 Violated in 14 structures by 1.14 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 93 + HE22 GLN 105 OK 65 100 65 100 2.0-9.5 2.1/1230=83, 1342/1.7=78, ~1224=68, ~3297=56...(6) QD1 LEU 89 - HE22 GLN 105 far 12 93 13 - 5.5-11.7 Violated in 8 structures by 0.67 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.96: QG GLN 107 + H GLN 107 OK 96 99 100 97 1.8-3.7 4.4=53, 4.4/491=37, ~506=25, 3588/528=25...(16) Violated in 6 structures by 0.03 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.73: QB GLN 107 + H GLN 107 OK 73 73 100 100 2.1-3.0 3.2=100 QG GLU 125 - H GLN 107 far 0 85 0 - 9.2-15.4 HB2 PRO 126 - H GLN 107 far 0 97 0 - 9.3-21.6 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 5.1-5.7 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.4-7.2 HB2 PRO 109 + H GLN 107 far 0 92 0 - 6.6-7.4 HG LEU 93 + H GLN 107 far 0 81 0 - 7.9-10.6 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.7-10.5 HB3 PRO 126 + H GLN 107 far 0 99 0 - 9.8-20.2 Violated in 20 structures by 1.62 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.77: QQG VAL 104 + H GLN 107 OK 66 68 100 97 3.5-4.1 2.3/528=63, 3.6/509=37, 5.2/490=33, 3634/6.5=21...(15) QD2 LEU 118 + H GLN 107 OK 32 89 38 98 4.3-5.8 3933/3.2=56, 3934/1232=49, 3938/528=39, ~3935=36...(12) QD1 LEU 122 - H GLN 107 far 2 60 3 - 4.5-7.4 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.2-8.5 QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.2-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 5.8-20.3 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 6.8-14.2 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 9.1-12.0 Violated in 20 structures by 5.26 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.63: HB VAL 104 + HE21 GLN 107 OK 45 97 48 97 3.5-6.3 3.0/489=59, ~488=39, ~3588=32, ~3571=32...(13) HB2 ARG 103 + HE21 GLN 107 OK 33 83 53 76 3.3-6.5 1243/1.7=37, 3.0/507=34, 5.8/489=30, 4.8/1240=16 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 5.4-8.6 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 6.4-18.9 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.6-11.9 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.3-10.8 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 9.6-12.0 Violated in 9 structures by 0.40 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.95: HB3 LEU 118 + HE21 GLN 107 OK 95 97 98 100 2.5-5.3 3586/489=53, ~3936=52, ~3934=52, 3.1/1240=51...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.6-8.0 Violated in 6 structures by 0.05 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.79: QD2 LEU 118 + HE21 GLN 107 OK 66 89 75 99 2.8-5.5 3934/2.3=60, 3933/4.0=42, ~3936=40, 3.1/1239=38...(16) QQG VAL 104 + HE21 GLN 107 OK 39 68 58 98 2.9-5.3 2.3/489=54, ~488=37, 1.9/1238=35, ~3588=30...(18) QD1 LEU 122 - HE21 GLN 107 lone 3 60 48 11 2.0-5.9 452/489=5, 3543/1238=4, 456/1238=2 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.4-7.8 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.0-9.9 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.3-12.0 Violated in 7 structures by 0.20 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 5.4-18.6 QG GLU 125 + HE22 GLN 107 far 0 68 0 - 6.0-12.9 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 8.9-12.0 Violated in 20 structures by 3.97 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 3.2-3.5 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 2 out of 7 assignments used, quality = 0.77: HB2 ARG 103 + HE22 GLN 107 OK 55 83 83 81 2.6-7.0 1238/1.7=37, 5.8/488=35, 6.3/512=29, ~507=29 HB VAL 104 + HE22 GLN 107 OK 48 97 50 99 3.6-7.7 3.0/488=66, 1238/1.7=50, ~489=47, 4.4/512=44...(12) HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 5.7-9.3 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 5.9-17.2 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 8.3-12.8 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.1-12.0 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 9.5-11.6 Violated in 4 structures by 0.17 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.64: QD2 LEU 118 + HE22 GLN 107 OK 41 97 43 99 3.2-5.9 3934/2.3=67, 3933/4.0=48, 1240/1.7=47, 3914=42...(12) QD1 LEU 118 + HE22 GLN 107 OK 38 63 63 98 2.1-5.6 3936/2.3=44, ~3934=41, 2.1/3914=39, 3935/4.0=32...(13) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.5-8.3 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 7.0-9.7 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.1-12.8 Violated in 11 structures by 0.21 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.8-4.4 4.4=100 QG GLN 105 - H ARG 108 poor 18 71 33 79 4.9-6.4 3.3/500=72, 7.7/491=25 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.81: HG2 PRO 109 + H ARG 108 OK 81 83 100 97 4.7-5.3 2.3/501=91, 6.7=38, ~1276=21, 473/5.9=19...(7) HB2 LEU 118 - H ARG 108 far 7 100 8 - 5.7-6.8 QB GLU 114 - H ARG 108 far 0 96 0 - 6.7-8.4 Violated in 17 structures by 0.25 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 6.3-7.0 HB3 ARG 103 + H ARG 108 far 0 100 0 - 6.7-8.8 HB2 LEU 93 + H ARG 108 far 0 97 0 - 7.8-9.4 HG LEU 122 + H ARG 108 far 0 93 0 - 8.4-11.7 Violated in 20 structures by 2.03 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 3.2-4.1 3.9=100 HG3 PRO 109 - H ARG 108 poor 19 63 30 - 4.7-5.6 Violated in 4 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 8.9-10.9 Violated in 20 structures by 6.41 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 118 + H ARG 108 OK 99 100 100 99 4.2-5.2 3933/4.0=72, 3934/4.4=65, 3939/501=63, 3914/6.5=25...(12) QD1 LEU 118 + H ARG 108 OK 80 81 100 99 3.2-4.0 3935/4.0=60, 3940/501=58, 3936/4.4=53, 3924/5.9=34...(13) QD1 LEU 93 + H ARG 108 OK 29 73 63 64 5.0-7.1 3275/4.8=40, 3270/6.7=20, 3675/3706=17, 1257/7.1=8 QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.70: HG2 GLU 114 + H GLY 110 OK 70 95 75 99 3.9-6.6 3867/560=67, 3868/537=67, 3870/540=48, 2.5/1254=46...(7) QG GLN 105 - H GLY 110 far 0 76 0 - 7.4-9.7 HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.7-12.0 Violated in 19 structures by 0.91 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 114 + H GLY 110 far 6 60 10 - 4.8-7.3 HB2 LEU 89 + H GLY 110 far 0 71 0 - 5.9-7.9 HG3 GLU 113 + H GLY 110 far 0 89 0 - 7.4-10.9 HB VAL 119 + H GLY 110 far 0 60 0 - 8.9-11.5 HG3 GLU 85 + H GLY 110 far 0 87 0 - 9.4-11.8 Violated in 20 structures by 1.08 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.99: HG2 PRO 109 + H GLY 110 OK 91 99 100 92 1.8-3.7 3.8/560=54, 5.0=41, 1.8/1256=28, 1282/540=15...(13) QB GLU 114 + H GLY 110 OK 90 100 93 98 4.1-5.1 3857/537=56, 3856/560=47, 2.5/1252=39, 3861=35...(13) QG GLU 90 - H GLY 110 far 0 63 0 - 6.5-10.6 QB GLU 85 - H GLY 110 far 0 97 0 - 6.9-9.3 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.5-8.9 QB GLN 105 - H GLY 110 far 0 89 0 - 7.6-9.4 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.8-3.1 3.9=100 HB2 LEU 93 - H GLY 110 far 0 89 0 - 5.7-7.8 HG LEU 118 - H GLY 110 far 0 81 0 - 6.7-7.5 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.0-8.3 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.90: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.8-3.5 5.0=86, 3.8/560=81, 1262/537=67, 1.8/1254=49...(14) HB2 ARG 108 + H GLY 110 OK 51 99 65 79 4.3-5.9 6.1/560=45, 3.0/561=31, 7.6=25, 6.5/1254=18 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 3 out of 5 assignments used, quality = 0.98: QD1 LEU 118 + H GLY 110 OK 80 81 100 99 4.4-5.1 3924/3693=65, 3940/5.6=47, 3689/3.9=47, 3685/3.9=43...(12) QD1 LEU 93 + H GLY 110 OK 69 73 100 94 3.0-5.2 3275/5.6=40, 3270/5.0=39, 2.1/1258=37, 3299/540=34...(9) QD2 LEU 118 + H GLY 110 OK 68 100 70 98 5.0-6.9 3939/5.6=53, 3689/3.9=43, 3685/3.9=39, 3933/8.7=23...(12) QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.2-9.5 QG2 ILE 100 - H GLY 110 far 0 97 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 2.7-4.2 3194/537=71, 3713/3.0=68, 3715/3.0=67, 3737/559=47...(7) QD2 LEU 93 + H GLY 110 OK 72 97 90 82 4.1-5.8 3266/5.0=48, 3276/5.6=43, 2.1/1257=21, 3293/540=17 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.5-4.6 2.5/3857=79, 3868=76, 1.8/3863=69, 3869/541=55...(9) HG2 GLU 85 - H SER 111 far 0 100 0 - 8.4-10.5 QG GLN 105 - H SER 111 far 0 98 0 - 9.6-11.9 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.8-11.2 Violated in 2 structures by 0.05 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 7 assignments used, quality = 0.99: QB GLU 114 + H SER 111 OK 98 100 100 98 2.6-3.1 3857=66, 2.5/1259=35, 3.4/563=32, 2.5/3863=31...(16) HG2 PRO 109 + H SER 111 OK 27 99 30 91 2.6-4.3 2.3/1261=43, 1.8/1262=32, 3.8/553=29, 2.3/3702=24...(13) QB GLU 85 - H SER 111 far 0 97 0 - 5.2-7.3 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.1-7.2 QG GLU 90 - H SER 111 far 0 63 0 - 7.2-11.0 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.7-9.4 QB GLN 105 - H SER 111 far 0 89 0 - 9.6-11.4 Violated in 2 structures by 0.01 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.3 2.3/553=67, 2.3/1262=53, 3.9/537=53, 3700=47...(16) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.6-4.3 2.3/1261=84, 3.8/553=62, 2.3/3702=62, 5.0/537=52...(16) HB2 ARG 108 - H SER 111 far 0 99 0 - 6.7-8.0 QB LEU 84 - H SER 111 far 0 93 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 3.3-3.7 1284/566=74, 3686/1261=58, 5.0/3857=49, 1680/3199=37...(18) HG LEU 62 - H SER 111 far 0 63 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 89 + H SER 111 OK 79 81 100 98 2.7-4.2 3737/2.9=55, 3194=53, 2.1/3199=49, 3713/3.5=37...(8) QD2 LEU 93 - H SER 111 far 2 100 3 - 4.4-6.6 Violated in 14 structures by 0.22 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 3 out of 6 assignments used, quality = 0.90: QD1 LEU 93 + H SER 111 OK 70 89 93 85 4.0-6.0 3299/566=43, 3270/1262=37, 3279/5.8=36, 1257/537=16...(7) QD1 LEU 118 + H SER 111 OK 49 93 55 95 4.9-5.8 3924/553=52, 3685/1261=34, 3880/3857=32, 3689/3702=29...(11) QD2 LEU 118 + H SER 111 OK 38 100 40 94 5.1-7.7 1278/563=36, 3685/1261=31, 1681/1263=29, 3880/3857=28...(12) QG1 VAL 88 - H SER 111 far 0 97 0 - 6.8-8.3 QD2 LEU 86 - H SER 111 far 0 63 0 - 9.2-11.2 QG2 ILE 100 - H SER 111 far 0 87 0 - 9.4-11.4 Violated in 2 structures by 0.01 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.9-3.1 1.8/1267=79, 3.0/1269=69, 3818=68, 3.0/1268=68...(20) HG2 GLN 59 - H GLU 113 far 0 78 0 - 8.0-11.3 QB GLU 90 - H GLU 113 far 0 98 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.4-3.4 1.8/1266=68, 3820=67, 3.0/1269=64, 3.0/1268=63...(19) HG3 GLU 81 - H GLU 113 far 0 99 0 - 6.4-11.0 Violated in 0 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.4-2.9 1.8/1269=71, 4.0=49, 3.0/1267=42, 3.0/1266=40...(20) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.94: HB3 GLU 113 + H GLU 113 OK 94 96 100 99 3.6-3.6 1.8/1268=67, 3827=54, 3.0/1267=41, 3.0/1266=38...(19) HB3 PRO 112 - H GLU 113 far 7 100 8 - 4.0-4.2 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.5-6.1 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.5-11.0 HG LEU 118 - H GLU 113 far 0 63 0 - 8.1-8.8 QB ALA 61 - H GLU 113 far 0 95 0 - 8.4-9.9 Violated in 20 structures by 0.48 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.97: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.6-5.1 3742/3.6=76, 2.9/543=71, 982/544=59, 4.6/1271=48...(19) HG LEU 62 + H GLU 113 OK 22 100 23 100 3.9-7.3 2.1/1274=77, 2.1/1275=73, ~3837=51, 3840/1266=48...(9) HB3 LEU 93 - H GLU 113 far 0 71 0 - 7.8-10.2 Violated in 7 structures by 0.03 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.4-4.8 1663=96, 1623/2.9=87, 2.9/544=63, 1619/1274=63...(17) Violated in 5 structures by 0.04 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 7.6-8.2 QD2 LEU 86 + H GLU 113 far 0 95 0 - 8.1-9.7 Violated in 20 structures by 2.48 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 113 far 0 93 0 - 7.1-8.4 QD1 LEU 84 + H GLU 113 far 0 63 0 - 8.0-10.7 QD1 LEU 87 + H GLU 113 far 0 63 0 - 8.1-10.7 Violated in 20 structures by 1.96 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.1-5.3 3837/2.9=78, 2307=77, 2.1/1275=71, 1619/1663=63...(17) Violated in 6 structures by 0.11 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 4.0-5.0 2316=94, 2.1/1274=80, 2266/3.9=72, 3836/2.9=70...(18) QD1 LEU 73 - H GLU 113 far 0 93 0 - 9.9-12.5 Violated in 1 structures by 0.01 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.8-3.6 2.5/1277=70, 3869=68, 1.8/3864=60, 504/3.0=43...(14) HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.4-9.3 HG2 GLU 81 - H GLU 114 far 0 100 0 - 7.7-12.1 QG GLN 107 - H GLU 114 far 0 68 0 - 8.1-10.4 HG2 GLU 85 - H GLU 114 far 0 78 0 - 8.5-10.5 Violated in 1 structures by 0.01 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 7 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.1-2.7 3.4=62, 2.5/1276=44, 2.5/3864=37, 3859/534=33...(18) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.1-5.5 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.2-6.3 QB GLU 85 - H GLU 114 far 0 71 0 - 5.7-7.1 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.9-9.3 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.7-9.4 QB GLN 59 - H GLU 114 far 0 96 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.51: QD2 LEU 118 + H GLU 114 OK 51 89 60 96 5.0-7.9 3882/3.0=72, 3880/3.4=30, 3917/534=30, 1681/5.8=29...(9) QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.3-7.4 QQG VAL 104 - H GLU 114 far 0 68 0 - 6.6-7.2 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.2-10.9 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.6-11.0 QD2 LEU 86 - H GLU 114 far 0 99 0 - 9.8-11.5 Violated in 20 structures by 1.34 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 99 4.5-4.8 1287/534=81, 3744/3803=48, 1680/5.8=45, 3199/563=41...(7) QD1 LEU 65 - H GLU 114 far 0 99 0 - 8.4-9.7 QD1 LEU 87 - H GLU 114 far 0 81 0 - 10.0-12.3 Violated in 11 structures by 0.05 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 7 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 96 100 100 96 3.5-3.9 1269/535=50, 4.6=39, 1.8/3828=35, 3.0/3817=35...(13) HB3 PRO 109 + H GLU 114 OK 51 65 98 80 3.7-4.2 1283/534=44, ~3856=18, 3700/563=16, 3686/5.8=12...(10) HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.8-6.1 HB3 GLU 81 - H GLU 114 far 0 68 0 - 5.8-11.7 HG LEU 118 - H GLU 114 far 0 81 0 - 6.3-7.2 HB2 LEU 93 - H GLU 114 far 0 89 0 - 7.2-10.9 QB ALA 61 - H GLU 114 far 0 83 0 - 9.2-10.6 Violated in 18 structures by 0.08 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.9-4.5 3870=83, 2.5/3859=76, 1276/534=72, 1.8/3865=71...(15) HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.4-7.9 HG2 GLU 81 - H ALA 115 far 0 96 0 - 9.2-14.0 QG GLN 105 - H ALA 115 far 0 100 0 - 9.7-12.0 HG2 GLU 85 - H ALA 115 far 0 92 0 - 9.9-11.7 Violated in 13 structures by 0.12 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-2.8 3859=65, 1277/534=53, 2.5/1281=38, 2.5/3865=35...(19) HG2 PRO 109 + H ALA 115 OK 91 100 93 98 3.1-4.1 2.3/1283=52, 2.3/3704=38, 3.8/573=25, ~3887=22...(18) HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.5-5.9 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.5-7.3 QB GLU 85 - H ALA 115 far 0 87 0 - 6.7-8.2 QB GLN 59 - H ALA 115 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.3-3.0 1.8/3704=53, 2.3/573=44, 3703=43, 3686/2.9=43...(20) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.6-6.1 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.7-6.1 HG LEU 96 - H ALA 115 far 0 71 0 - 8.3-10.7 QB ALA 61 - H ALA 115 far 0 99 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.0-2.2 2.9=90, 1691/565=31, 1680/1287=30, 3686/1283=23...(22) HG LEU 62 - H ALA 115 far 0 63 0 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 100 4.1-4.3 2.9/565=68, 3842/567=47, 4.6/1284=44, 1619/1288=35...(21) Violated in 20 structures by 0.48 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 118 + H ALA 115 OK 80 81 100 100 3.6-4.4 2.1/3913=61, 3942/2.9=60, 3922=40, ~3937=38...(19) QD2 LEU 118 + H ALA 115 OK 62 100 63 100 3.4-6.0 3937/2.9=65, 2.1/3913=61, 1681/2.9=46, 1278/534=45...(20) QD1 LEU 93 + H ALA 115 OK 50 73 73 94 3.7-5.9 3299=39, 3279/3804=34, 2.1/3293=30, ~3278=24...(11) QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.6-7.5 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.3-9.1 HB3 LEU 96 - H ALA 115 far 0 98 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.73: QD2 LEU 89 + H ALA 115 OK 73 76 100 96 3.3-4.2 1680/2.9=72, 979/565=42, 1279/534=42, 3744/3804=41...(7) QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.9-9.0 Violated in 9 structures by 0.10 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 115 OK 100 100 100 100 4.5-5.4 1619/1285=72, 978/565=68, 3837/567=65, 1274/543=51...(12) Violated in 7 structures by 0.12 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.42: HB2 ASP 120 + H ALA 117 OK 42 73 58 99 4.9-6.1 3900/2.9=62, ~1485=58, ~3899=57, 1490/1695=55...(9) Violated in 20 structures by 0.89 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.69: HB2 PRO 58 + H ALA 117 OK 69 100 70 99 4.7-6.2 2132/1294=76, 2136/3.6=68, 2.3/1291=38, 2133/1298=33...(8) HG2 GLU 114 - H ALA 117 far 5 99 5 - 5.0-7.0 Violated in 18 structures by 0.65 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.56: HB VAL 119 + H ALA 117 OK 36 60 63 97 4.7-6.9 2.1/1298=70, 3960/3.6=41, 1621/1294=21, 7.3/1289=21...(13) HG2 PRO 58 + H ALA 117 OK 30 83 40 92 5.0-5.7 2.3/1290=61, 1621/1294=55, 1489/1289=34, 3890/3.6=29 HG3 GLU 114 - H ALA 117 far 2 60 3 - 4.7-7.2 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.1-8.4 Violated in 19 structures by 0.29 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 2 out of 6 assignments used, quality = 0.91: QB GLU 114 + H ALA 117 OK 87 96 93 98 4.5-5.1 2.5/577=73, 3860/533=40, 5.0/1295=39, 5.3/575=32...(12) HB2 LEU 118 + H ALA 117 OK 29 100 30 99 4.5-5.8 1303/574=77, 3.0/1293=56, 5.5/1695=39, 3.1/1297=28...(10) HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.6-7.3 QB GLN 59 - H ALA 117 far 0 90 0 - 7.1-8.5 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.1-8.2 QB GLU 85 - H ALA 117 far 0 100 0 - 9.6-11.4 Violated in 20 structures by 0.31 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 118 + H ALA 117 OK 99 99 100 99 3.4-4.4 3912/574=79, 974/533=45, 2.1/1297=37, 2.1/1297=33...(14) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.4-6.5 HG LEU 122 - H ALA 117 far 0 99 0 - 7.9-9.4 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.0-9.0 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.1-11.4 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.5-11.9 Violated in 3 structures by 0.01 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + H ALA 117 OK 100 100 100 100 2.8-3.0 1659=90, 2.9/533=49, 1624/2.9=36, 1623/575=30...(19) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 115 + H ALA 117 OK 96 100 98 99 4.4-4.5 982/533=62, 4.6/1294=40, 5.0/577=32, 2.1/576=29...(15) HG LEU 62 - H ALA 117 far 0 99 0 - 6.6-8.0 Violated in 20 structures by 0.74 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.1 1695=100, 1694/574=44, 1693/533=26, 4.7/1294=18...(11) Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.89: QD2 LEU 118 + H ALA 117 OK 70 97 73 100 3.3-5.6 3916/574=82, 2.1/1293=76, 1681/1295=47, 5.6/1695=45...(15) QD1 LEU 118 + H ALA 117 OK 62 63 100 99 4.4-4.9 2.1/1293=76, 4.8/574=61, 5.6/1695=45, 6.3/1298=28...(13) QG2 ILE 100 - H ALA 117 far 0 100 0 - 6.7-7.8 QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.1-10.1 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.5-9.5 Violated in 4 structures by 0.02 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.64: QG1 VAL 119 + H ALA 117 OK 64 65 100 97 3.5-5.1 2.1/1291=42, 3883/3.6=34, 6.6/574=32, 6.9/1296=28...(14) QG2 VAL 88 - H ALA 117 far 0 98 0 - 8.8-11.6 Violated in 16 structures by 0.34 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 4.7-5.4 1619/1294=95, 978/533=75, 3885/3.6=67, 2303=59...(8) Violated in 7 structures by 0.11 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 3 out of 13 assignments used, quality = 0.98: QB ARG 123 + H ARG 123 OK 94 96 100 98 2.1-2.7 3.4=65, 2.5/3565=33, 2.5/3563=31, 4.0/609=26...(18) HG LEU 122 + H ARG 123 OK 48 65 83 88 2.0-4.6 3.0/1884=24, 4.3/3985=24, 3.0/1881=23, 3988/593=20...(14) HG LEU 118 + H LEU 118 OK 21 24 100 86 1.7-2.6 528/2.9=25, 5.0=20, ~887=19, 2.1/3916=19...(12) HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.5-5.1 HB VAL 104 - H LEU 118 far 0 46 0 - 4.6-6.8 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.8-7.5 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.2-12.2 HG LEU 122 - H LEU 118 far 0 24 0 - 5.9-7.9 HG LEU 118 - H ARG 123 far 0 65 0 - 7.2-8.7 HB VAL 104 - H ARG 123 far 0 100 0 - 8.1-9.9 QB ARG 123 - H LEU 118 far 0 41 0 - 8.2-9.6 HB3 PRO 126 - H LEU 118 far 0 33 0 - 8.3-18.5 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 10 assignments used, quality = 0.99: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.9-3.6 3565=50, 1231/2.9=48, 1.8/3563=44, 2.5/1300=36...(18) HB2 LEU 122 + H ARG 123 OK 54 73 78 95 2.3-4.2 3.0/3985=44, 4.0/593=35, 1.8/1881=33, 4.6=33...(17) HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.7-6.4 HB ILE 100 - H ARG 123 far 0 98 0 - 5.4-8.8 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.4-8.2 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.2-7.0 HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.4-11.8 HB ILE 100 - H LEU 118 far 0 43 0 - 7.8-10.5 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.8-10.6 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.9-11.9 Violated in 3 structures by 0.02 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 122 + H ARG 123 OK 86 99 88 100 3.7-5.0 3995/593=54, 933/3.6=50, 4014/4.6=42, 4013/4.6=39...(20) QD2 LEU 122 + H ARG 123 OK 81 98 83 100 2.6-4.9 564/3.6=58, 3991/593=47, 3079/609=47, 3.1/1884=40...(16) QD1 ILE 100 + H ARG 123 OK 35 100 45 79 2.4-5.6 3484/2.9=41, 2729/612=34, 4039/3.4=20, 631/4044=16...(7) QG2 ILE 100 - H ARG 123 poor 16 76 45 47 2.6-5.6 ~3484=19, 1675/593=12, ~4039=7, ~4021=6...(7) QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.7-6.2 QQG VAL 104 - H LEU 118 far 0 46 0 - 4.8-5.6 QG2 ILE 100 - H LEU 118 far 0 29 0 - 5.6-6.9 QQG VAL 104 - H ARG 123 far 0 100 0 - 6.4-8.4 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.5-8.3 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.3-3.4 3.9=66, 3.1/3916=49, 3.0/3912=49, 3.1/3921=47...(13) QB GLU 114 - H LEU 118 far 0 100 0 - 4.8-5.6 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.0-7.0 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.3-8.7 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.8-9.5 QB GLN 59 - H LEU 118 far 0 98 0 - 8.9-10.1 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.1-10.1 QB GLN 59 - H ARG 123 far 0 43 0 - 9.9-11.4 QB GLN 105 - H LEU 118 far 0 73 0 - 9.9-11.3 Violated in 1 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.5-2.7 1694=97, 1695/574=68, 5.5/1303=19, 5.6/3916=17...(11) QB ALA 117 - H ARG 123 far 0 46 0 - 7.6-8.4 HB2 LEU 96 - H ARG 123 far 0 24 0 - 9.4-12.0 QG ARG 108 - H LEU 118 far 0 97 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.9-3.9 3916=85, 887/2.9=64, 2.1/3921=57, 2.1/3912=57...(14) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.1-3.5 2.1/3916=61, 3921=61, 2.1/3912=57, 3.1/1303=50...(15) QG2 ILE 100 - H ARG 123 poor 17 42 40 - 2.6-5.6 QD2 LEU 118 - H ARG 123 far 0 46 0 - 5.2-8.5 QG2 ILE 100 - H LEU 118 far 0 97 0 - 5.6-6.9 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.3-7.8 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.2-8.4 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.1-12.1 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.3-12.1 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.7-11.4 QG1 VAL 88 - H LEU 118 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 0 81 0 - 8.7-9.9 HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.5-10.2 Violated in 20 structures by 3.16 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 8.8-10.0 Violated in 20 structures by 5.02 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 107 + H VAL 119 far 2 92 3 - 5.0-7.0 HG3 GLN 59 + H VAL 119 far 0 100 0 - 7.2-10.1 Violated in 20 structures by 1.87 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 99 2.3-3.6 3967=74, 2.1/1312=67, 2.1/3979=52, 3968/599=33...(15) HG2 PRO 58 - H VAL 119 far 10 99 10 - 4.0-6.1 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.3-9.9 QG GLU 54 - H VAL 119 far 0 97 0 - 8.1-11.6 HG2 PRO 97 - H VAL 119 far 0 57 0 - 9.0-11.3 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.5-11.8 Violated in 1 structures by 0.02 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.69: HB2 LEU 118 + H VAL 119 OK 69 71 100 98 2.6-4.1 1.8/1311=68, 3.9/531=45, 4.6=41, 3.1/1313=24...(13) Violated in 13 structures by 0.35 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 99 2.8-4.1 1.8/1310=75, 3.9/531=48, 4.6=45, 3.1/1313=26...(14) Violated in 13 structures by 0.32 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.7-2.5 3969=98, 2.1/1309=58, 2.1/3979=47, 3958/3.0=46...(18) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 97 99 100 98 3.1-3.8 3.1/1310=48, 3.1/1311=46, 3921/531=45, 886/3.6=38...(15) QD2 LEU 118 + H VAL 119 OK 96 97 100 98 2.3-3.9 887/3.6=48, 3.1/1310=48, 3916/531=47, 3.1/1311=46...(15) QG2 ILE 100 - H VAL 119 poor 18 71 38 67 3.6-4.8 1610/4.0=27, 1609/1314=20, 3465/1315=18, ~2730=15...(7) QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.5-7.6 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.5-9.1 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.7-10.5 Violated in 3 structures by 0.01 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.3-5.1 3319/1312=82, 1754/3979=76, 2.1/1315=69, 3947/3.0=62...(10) Violated in 6 structures by 0.05 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.79: QD2 LEU 96 + H VAL 119 OK 79 99 80 100 4.7-6.5 3949/1312=91, 3351=87, 2.1/1314=83, 1753/3979=81...(9) Violated in 17 structures by 0.56 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.76: HB VAL 119 + H GLY 121 OK 65 100 65 99 4.6-5.7 3968/597=67, 3.0/621=61, 2.1/1321=59, 6.2/619=32...(12) HG2 PRO 58 + H GLY 121 OK 33 99 38 89 4.6-6.2 1489/1495=56, 1486/1493=37, 805/597=30, 1566=25...(6) QG GLU 54 - H GLY 121 far 0 100 0 - 7.8-11.3 HG3 GLU 114 - H GLY 121 far 0 100 0 - 9.0-12.1 Violated in 16 structures by 0.17 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.6-4.7 1324/592=81, 4003/2.5=66, 3.0/1319=61, 2.1/1322=55...(15) HG LEU 118 - H GLY 121 far 0 100 0 - 5.3-5.7 HB3 GLU 125 - H GLY 121 far 0 100 0 - 6.4-10.8 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.7-9.1 Violated in 7 structures by 0.09 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 100 4.3-4.7 1326/592=83, 3.0/1318=63, 3.1/1322=46, 1885=39...(12) HG LEU 96 - H GLY 121 far 0 98 0 - 8.7-10.7 QB ALA 61 - H GLY 121 far 0 63 0 - 9.5-10.1 Violated in 20 structures by 0.24 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 117 + H GLY 121 OK 99 100 100 99 4.5-5.2 1487/1493=62, 1490/1495=61, 4.6/619=58, 6.9/1321=27...(10) Violated in 3 structures by 0.05 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 3.7-5.3 4.3/597=76, 3.2/621=74, 2.1/1317=58, 1328/592=47...(15) Violated in 16 structures by 0.13 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.84: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 4.4-4.9 2.1/1318=69, 3.1/1319=57, 3995/592=54, ~4003=40...(17) QD2 LEU 118 + H GLY 121 OK 28 73 40 96 4.6-5.7 3.8/619=56, 3.1/3907=33, 3.1/3909=32, 5.6/1320=29...(10) QG2 ILE 100 - H GLY 121 far 7 98 8 - 4.8-6.2 QD2 LEU 122 - H GLY 121 far 4 76 5 - 4.3-5.8 QD1 ILE 100 - H GLY 121 far 2 97 3 - 5.0-7.5 QQG VAL 104 - H GLY 121 far 0 85 0 - 6.1-7.6 Violated in 20 structures by 0.17 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.87: HB3 ASP 120 + H LEU 122 OK 87 95 93 100 4.9-5.8 1493/592=76, 3.0/614=73, 1494/594=64, 6.0/616=42...(9) Violated in 20 structures by 0.63 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 122 + H LEU 122 OK 99 99 100 100 2.1-2.8 2.1/3995=46, 3.0/1326=45, 3988=42, 3.0/1327=40...(18) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.9-8.9 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.1-7.2 HG LEU 118 - H LEU 122 far 0 99 0 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.2-2.7 1.8/1327=58, 3.0/1324=46, 3986=44, 4014/3995=41...(18) HG LEU 96 - H LEU 122 far 0 98 0 - 8.3-10.7 QB ALA 61 - H LEU 122 far 0 63 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.7 1.8/1326=78, 3.0/1324=56, 3987=50, 4013/3995=45...(19) HG12 ILE 100 - H LEU 122 far 0 100 0 - 6.0-9.0 Violated in 20 structures by 0.43 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.8-5.3 3958/616=80, 2.1/3978=69, 807/594=57, 5.8/614=39...(10) Violated in 20 structures by 0.41 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.3-3.7 3995=74, 2.1/1324=68, 4014/1326=58, 4013/1327=46...(22) QD2 LEU 122 + H LEU 122 OK 93 98 95 100 3.1-4.0 2.1/1324=68, 2.1/3995=55, 564/3.0=53, 3991=50...(24) QD1 ILE 100 - H LEU 122 far 10 100 10 - 3.5-6.6 QG2 ILE 100 - H LEU 122 far 8 76 10 - 3.5-5.4 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.4-7.2 Violated in 15 structures by 0.06 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.95: QG GLU 125 + H GLU 125 OK 95 96 100 100 2.2-4.3 4.4=89, 2.5/1334=83, 4.4/606=39, 6.4/605=27...(7) HB2 PRO 126 - H GLU 125 far 5 100 5 - 4.7-7.5 QG GLU 99 - H GLU 125 far 0 78 0 - 6.9-11.2 Violated in 4 structures by 0.01 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.8-4.1 3.8=100 QG PRO 126 + H GLU 125 OK 55 100 58 96 4.3-6.1 2.2/606=52, ~4082=40, ~4083=40, 5.5/1332=29...(9) QB GLU 99 - H GLU 125 far 0 87 0 - 5.6-11.1 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.92: HB3 GLU 125 + H GLU 125 OK 92 99 100 93 2.2-3.4 3.8=69, 2.5/1332=43, 1337/589=27, 4.8/606=22...(7) HG LEU 122 - H GLU 125 far 0 99 0 - 5.1-9.6 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.8-10.9 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.2-4.6 4.5=100 Violated in 2 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 2.1-4.4 4.4=85, 3.0/605=79, 4.0/589=53, 4052/5.7=27...(8) HG2 ARG 123 - H GLU 125 far 5 100 5 - 5.0-8.8 HB2 LEU 122 - H GLU 125 far 4 73 5 - 5.1-8.8 HG2 ARG 103 - H GLU 125 far 0 98 0 - 5.2-10.0 HB ILE 100 - H GLU 125 far 0 98 0 - 8.9-13.9 Violated in 11 structures by 0.04 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.73: HB3 GLU 125 + H ARG 124 OK 65 99 93 71 3.8-4.9 1334/589=51, 7.0/1339=16, 6.8/1338=14, 7.5=13...(6) HG LEU 122 + H ARG 124 OK 23 99 25 94 4.4-5.9 2.1/3079=76, 3989/591=38, 897/3.6=20, 563/6.6=17...(8) HB3 ARG 103 - H ARG 124 far 0 97 0 - 7.5-9.2 HG LEU 118 - H ARG 124 far 0 99 0 - 9.6-11.2 Violated in 15 structures by 0.11 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 93 96 100 97 2.4-3.8 4.0=69, 2.5/1339=53, 4.4/589=33, 4052/5.3=28...(10) HG2 ARG 123 + H ARG 124 OK 23 97 28 85 2.4-5.3 1231/3.6=48, 4044/591=39, 5.2=31, 7.3/3079=11...(8) HG2 ARG 103 - H ARG 124 far 0 78 0 - 6.2-9.5 HB ILE 100 - H ARG 124 far 0 100 0 - 8.1-11.3 Violated in 2 structures by 0.01 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 99 2.1-4.1 4.4=72, 2.5/1338=59, 573/2.9=57, 4.5/589=42...(9) Violated in 8 structures by 0.02 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 3.3-5.5 3079=95, 3992/591=64, 4039/4.0=49, 564/6.6=43...(12) QD1 LEU 122 + H ARG 124 OK 74 99 75 100 5.6-6.3 2.1/3079=99, 5.0/609=63, 933/6.6=41, 7.5=32...(12) QD1 ILE 100 + H ARG 124 OK 43 100 45 95 4.0-7.2 3484/3.6=69, 2729/5.4=56, 4039/4.0=30, 631/5.2=23...(6) QG2 ILE 100 - H ARG 124 poor 7 76 30 32 4.8-7.8 1675/7.9=10, 4021/3.6=9, 625/5.2=6, 1302/609=6 QQG VAL 104 - H ARG 124 far 0 100 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.4-5.6 1789/315=74, 1790/291=49, 227/5.9=42, 1783/6.3=42...(17) Violated in 17 structures by 0.32 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.51: QD2 LEU 93 + HE21 GLN 105 OK 51 90 58 98 2.2-8.2 2.1/1224=83, 1231/1.7=66, ~1230=57, 3295/6.6=28 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.2-10.4 Violated in 9 structures by 0.76 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 8 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 44 OK 79 83 98 98 4.3-4.8 685/124=63, 665/127=48, 6.7=26, 1583/6.4=26...(14) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.3-4.3 4.7=79, 3.0/721=76, ~2085=29, 2095/4.5=26...(12) HB3 GLU 41 + H ARG 44 OK 45 83 63 88 4.7-5.8 3.0/128=67, 4.6/579=39, 7.7/121=16, 7.9/1655=15...(6) HG3 ARG 123 - H GLU 54 far 3 55 5 - 5.0-9.0 QB ARG 48 - H ARG 44 far 0 99 0 - 5.9-7.8 QB LEU 84 - H ARG 44 far 0 83 0 - 8.0-11.1 QE MET 83 - H ARG 44 far 0 100 0 - 9.0-11.0 HB3 ARG 124 - H GLU 54 far 0 55 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 2 out of 7 assignments used, quality = 0.85: QG GLU 54 + H GLU 54 OK 81 82 100 98 1.8-3.9 101/3.0=73, 4.4=71, 809/4.7=35, 2191/6.4=21...(11) HG2 PRO 97 + H GLU 54 OK 21 63 75 45 3.8-5.2 2.3/719=18, 243/6.4=16, 3429/8.2=9, 2.3/712=9 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.1-7.8 HB VAL 119 - H GLU 54 far 0 81 0 - 7.3-10.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.8-10.8 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.6-10.4 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.85: QE PHE 47 + HE ARG 48 OK 69 71 100 98 2.0-4.0 2.2/1346=71, ~1981=48, 1982/2.5=48, ~1987=38...(7) HH2 TRP 72 + HE ARG 48 OK 52 100 53 100 3.2-10.0 134=100, 1982/2.5=20, 1988/2.9=15, ~1988=4 HZ2 TRP 72 - HE ARG 48 poor 12 60 20 - 4.7-10.1 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.59: HZ PHE 47 + HE ARG 48 OK 59 83 100 72 4.3-5.1 2.2/1345=44, ~1982=34, ~1988=23 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.9-13.1 H LEU 86 - HE ARG 48 far 0 97 0 - 8.0-11.2 Violated in 10 structures by 0.05 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.4 2.9=100 QB ALA 95 - HE ARG 48 far 0 90 0 - 5.5-9.3 HG LEU 45 - HE ARG 48 far 0 95 0 - 6.5-10.1 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.8-10.5 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.4-4.3 4.2=100 HG LEU 86 - HE ARG 48 far 0 63 0 - 5.6-11.7 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 6.7-9.9 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 6.9-11.4 QB LEU 84 - HE ARG 48 far 0 78 0 - 7.5-10.2 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-4.7 1173/2.5=96, ~747=55, ~744=55, 6.5=55...(6) Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 5.7-9.4 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.83: * QG PRO 38 + HA PRO 38 OK 83 100 100 83 3.5-3.5 3.5=70, 1522/4.8=22, 645/3.5=20, 803/5.3=8 HB2 GLU 41 - HA PRO 38 far 2 99 3 - 3.9-10.4 Violated in 20 structures by 0.39 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 5.1-11.1 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 62 65 100 94 2.0-4.7 3.8/51=76, 2633/1631=47, ~227=15, ~230=14...(7) HA ARG 44 - HA PRO 40 far 2 100 3 - 5.8-8.3 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 6.4-8.8 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 8.7-13.2 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 7.0-11.8 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.6-9.2 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.0-8.4 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.4-10.4 HG LEU 68 - HA GLU 41 far 0 96 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.1-9.8 HG LEU 87 - HA GLU 41 far 0 95 0 - 7.4-11.5 QE MET 83 - HA GLU 41 far 0 78 0 - 8.9-11.2 HG LEU 86 - HA GLU 41 far 0 97 0 - 9.2-14.7 HG LEU 84 - HA GLU 41 far 0 76 0 - 9.2-14.6 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 8.0-11.3 Violated in 6 structures by 0.02 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 8.3-13.5 QE MET 83 - HB2 GLU 41 far 0 78 0 - 8.8-12.5 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 9.0-11.3 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.77: * HG2 GLU 41 + HB2 GLU 41 OK 77 100 100 77 2.3-2.7 3.0=67, 734/736=30 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 9.6-13.1 Violated in 9 structures by 0.04 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.0-9.6 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 9.5-13.0 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QG PRO 38 - HB3 GLU 41 far 5 99 5 - 3.8-9.0 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 4.9-9.8 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA3 GLY 39 - QB ALA 42 poor 17 100 25 69 2.8-4.8 1504=20, 1.8/1510=18, 2.9/646=16, 1556/8.8=12...(9) HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.2-10.2 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 9 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 36 94 50 77 2.8-5.9 2.1/1581=47, 3.0/1583=37, 1949/680=14, ~1951=11 HG LEU 45 - HA ALA 43 far 2 99 3 - 3.7-8.0 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.9-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.9-9.9 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.0-9.3 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 14 83 18 - 2.8-5.7 HA3 GLY 39 - QB ALA 43 far 0 92 0 - 4.9-7.1 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-2.6 3.0=90, 884/883=38, 145/3.0=21, ~779=17...(9) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 6.4-7.5 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.2-6.3 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.5-7.6 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.4-6.6 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 8.0-9.4 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.1-5.7 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 7 100 8 - 3.8-7.1 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 6.4-8.5 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 7.8-9.4 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.8-10.7 HG LEU 118 - HA GLN 59 far 0 53 0 - 9.1-10.4 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.9 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 1.9-3.8 4.2=100 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.0-6.4 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.2-8.2 Violated in 1 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 + HB3 ARG 103 OK 22 29 95 80 2.1-4.4 3455/1.8=30, 3548/3.0=29, 3549/3.0=16, 1170/3.3=11...(14) QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.2-15.2 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.6-7.1 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.9-9.0 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.3 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.4-7.4 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.2 2.1=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 1.9-3.3 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.5-5.4 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.3-7.5 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.1-9.3 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 8.4-10.7 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 88 93 100 95 2.4-4.3 2013/2486=67, 2014/2379=61, 2026/6.9=32, 297/101=23...(6) QD ARG 46 - HA PHE 47 poor 17 85 20 - 2.2-6.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.7-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.9-10.6 HA2 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 6 85 8 - 2.8-6.9 HB2 PHE 50 - HB3 PHE 47 far 5 93 5 - 5.1-6.8 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 5.9-8.3 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 103 - HA GLU 99 poor 16 74 48 46 3.7-7.3 3551/5.4=16, 1963/3.6=13, 7.7/2033=13, 1614/6.1=5...(6) QD ARG 46 - HA PHE 50 far 0 100 0 - 5.3-9.5 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 5.7-7.4 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 6.4-9.6 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 9 93 10 - 3.7-6.2 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 4.6-10.3 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.2-9.3 QB TYR 52 - HA GLN 64 far 0 71 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 6.8-7.4 HA GLN 64 - QB TYR 52 far 0 85 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.3-8.3 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.4-10.7 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.6-8.8 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.8-9.5 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 9.0-18.6 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.7-12.9 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.8-3.2 3.3=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.6-6.5 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.8-3.2 3.3=90, 3.0/2093=48, 718/4.4=30, 67/2089=27...(14) HA THR 56 - QG GLU 53 far 0 83 0 - 4.5-5.9 HA3 GLY 57 - QG GLU 53 far 0 71 0 - 6.1-7.2 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 123 - QG GLU 53 far 0 100 0 - 8.2-10.8 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 6.4-8.3 QB GLU 99 - HA GLU 54 far 0 63 0 - 7.1-9.1 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.2-9.6 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.5-3.3 2188=99, 809/3.6=33, 2190/2183=31, 1344/3.0=30...(13) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 4.4-6.2 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.6-8.5 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.2-7.9 Violated in 14 structures by 0.09 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 97 - QB GLU 54 far 9 95 10 - 3.9-6.1 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.1-7.0 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 6.6-9.1 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 7.7-14.2 QA GLY 128 - QB GLU 54 far 0 99 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 lone 4 83 25 18 2.8-5.3 231/2193=7, 1344/3.2=5, 243/7.9=4, ~711=3 HB VAL 119 - QB GLU 54 far 0 99 0 - 5.7-9.1 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.6-5.0 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.95: * HB THR 56 + HA THR 56 OK 95 100 100 95 2.2-2.6 112=80, 2.1/704=42, 2119/3.0=21, 2118/3.6=12...(12) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.7 HA ALA 61 - HA THR 56 far 0 68 0 - 5.0-8.5 Violated in 14 structures by 0.06 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.4-3.2 704=100, 2.1/110=78, 1773/3.0=39, 827/3.6=30...(18) Violated in 15 structures by 0.11 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.2-2.6 110=100, 704/2.1=49, 3.0/2119=26, 3.6/2118=14...(13) HA GLU 53 - HB THR 56 far 0 83 0 - 5.0-7.5 HA ALA 55 - HB THR 56 far 0 68 0 - 5.6-6.6 Violated in 1 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 5.5-8.1 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 7.7-8.6 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.5-8.1 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 8.4-10.9 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB2 PRO 58 OK 68 98 70 100 2.2-5.6 2.1/2131=52, 2.1/2133=40, ~2140=36, 3960/2136=34...(19) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.6-10.4 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 8.6-11.1 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 7.8-10.0 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 8.9-11.4 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 64 98 68 96 2.1-5.3 2.1/2140=40, 2.1/2139=33, ~2131=26, 122/1.8=23...(16) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.2-10.0 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 8.3-10.6 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.0-12.3 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.6-6.5 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 6.3-8.1 QB GLU 114 - HA GLN 59 far 0 100 0 - 8.9-10.4 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.0-14.1 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.2-10.2 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.7-12.3 QB GLU 67 - HA ARG 46 far 0 52 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-3.8 2204=97, 1.8/2203=80, 2223/2.9=55, 2224/3.6=41...(16) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.5-9.7 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.8-12.1 Violated in 11 structures by 0.05 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 QA GLY 121 - QB GLN 59 far 0 81 0 - 8.6-9.9 HA PRO 112 - QB GLN 59 far 0 73 0 - 8.8-10.1 HA ALA 115 - QB GLN 59 far 0 85 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 11 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=90, 2250/3.0=40, 138/135=39, 3.0/2226=36...(16) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 - HA GLU 60 far 5 90 5 - 3.7-3.9 QB GLN 71 - HA GLU 67 far 0 79 0 - 5.5-6.7 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.5-7.9 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.5-7.3 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.6-8.0 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.1-8.0 HG3 MET 83 - HA GLU 67 far 0 61 0 - 8.7-13.3 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.2-12.1 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-4.0 2227=79, 1.8/2226=72, 138/3.0=67, 2245/3.0=46...(14) HG2 GLU 81 - HA GLU 67 far 0 85 0 - 5.7-12.2 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.5-8.5 HG2 GLU 81 - HA GLU 60 far 0 97 0 - 9.7-17.5 Violated in 19 structures by 0.38 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.2-3.0 3.0=99 HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA3 GLY 57 - HB2 GLU 60 far 5 92 5 - 3.8-5.9 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.5-7.9 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.5-7.3 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.1-8.0 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 5 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.2-2.5 3.0=76, 135/3.0=33, 298/1.8=28, 2245/2250=25...(15) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 6.1-9.5 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 6.2-12.3 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.9-8.7 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.5-10.2 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.0-8.8 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.2-10.2 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 8.4-10.5 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 2 68 3 - 3.0-6.5 HA ARG 123 - QB ALA 61 far 0 97 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.2-7.9 QD LYS 80 - HA LEU 62 far 0 97 0 - 8.8-13.9 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.2-13.6 HG LEU 89 - HA LEU 62 far 0 81 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-3.7 2.1/779=71, 884/3.0=57, 4.3=50, 2.1/778=32...(17) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.9 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.8-7.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.7-2.3 779=100, 888/3.0=50, 2.1/145=38, 2361/2368=37...(24) HB3 ARG 44 - HA LEU 45 far 2 79 3 - 4.4-5.7 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.3-11.4 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.2-3.0 3.0=100 HA GLU 113 - HB2 LEU 62 far 2 89 3 - 4.3-6.2 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 5.9-8.6 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 7.4-9.4 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 8.9-10.1 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-2.6 3.0=90, 884/883=38, 145/3.0=21, ~779=17...(9) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 6.4-7.5 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 5.4-6.1 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.7-11.8 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 7 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 + QB ALA 117 OK 27 55 100 49 2.7-3.2 577/2.9=26, 2062=16, 3874/5.2=11, ~1292=7 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.6-3.8 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.3-7.9 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.1-8.9 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.3-9.2 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 9 60 15 - 3.5-5.0 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.0-8.4 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.6-8.5 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 6.9-8.1 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.3-10.1 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.4-3.9 1337=95, 1.8/1339=78, 907/2.9=57, ~2335=37...(18) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.1-8.4 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.0-9.1 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.7-12.5 Violated in 6 structures by 0.03 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.8-7.4 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.8-6.5 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.4-10.6 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.6-3.5 2.1/793=81, 4.3=76, 2393/3.0=54, ~936=34...(16) QD2 LEU 68 + HA LEU 65 OK 80 98 83 99 1.6-4.9 2505/3.0=75, 2.1/2378=73, 2530/2386=33, 178/3.0=20...(12) QD2 LEU 87 - HA LEU 65 far 2 76 3 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.8-4.0 3.7=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 4.7-6.9 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.0-8.4 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.5-10.4 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.5-11.6 Violated in 16 structures by 0.13 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-2.9 793=100, 937/3.0=49, 2404/2386=35, 947/3.6=34...(17) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.0-7.6 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.3-9.1 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.8-11.3 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 + HB2 LEU 65 OK 56 98 58 100 3.0-7.0 2505=98, ~2485=40, ~2378=40, 166/3.0=29...(13) QD2 LEU 87 - HB2 LEU 65 far 2 76 3 - 3.7-9.0 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB2 LEU 65 poor 9 93 30 33 4.0-6.4 6.6/2365=20, 2431/6.4=8, 318/2383=7, 2427/5.8=3 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.6-8.1 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.8-13.7 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.6-7.8 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.1-11.4 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.3-12.7 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 + HB3 LEU 65 OK 56 98 58 100 3.5-7.3 2505/1.8=96, ~2485=39, ~2378=39, 2530/302=39...(14) QD2 LEU 87 - HB3 LEU 65 far 4 76 5 - 4.3-8.8 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 12 93 13 - 3.8-7.1 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 5.5-8.1 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 4.8-8.9 QB ARG 66 - HA GLU 113 far 0 58 0 - 6.3-8.4 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.9-7.3 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.2-3.3 3.3=100 QG ARG 66 - HA GLU 113 far 0 58 0 - 6.1-9.2 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.4-9.6 QG ARG 74 - HA ARG 66 far 0 100 0 - 7.8-10.4 QG ARG 48 - HA ARG 66 far 0 65 0 - 8.8-11.9 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.9-5.5 4.6=100 HA CYS 69 + HA ARG 66 OK 40 65 63 97 4.9-6.2 3.0/2541=67, 3150/2429=65, 3.0/2546=62, 967/2446=31...(6) HD2 ARG 66 - HA GLU 113 far 0 58 0 - 6.6-10.8 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.8-8.4 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 7.5-10.7 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.8-9.8 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 9.4-14.9 Violated in 10 structures by 0.05 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HA LEU 62 + QB ARG 66 OK 24 85 35 81 4.1-5.7 211/941=26, 2369/5.8=21, 2368/5.8=20, 203/6.2=19...(10) HA LYS 80 - QB ARG 66 far 2 97 3 - 4.4-7.6 HA GLU 113 - QB ARG 66 far 0 100 0 - 6.3-8.4 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 7.4-10.3 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.1-10.0 QB ALA 95 - QB ARG 66 far 0 81 0 - 9.2-9.9 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.3 3.3=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 5.4-8.9 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.4-7.5 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.8-8.2 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.32 A): 2 out of 4 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 98 100 100 98 2.6-3.9 1.8/191=63, 4.0=58, 950/3.0=46, 2477/3.6=27...(10) HG3 GLU 60 + HA GLU 60 OK 69 70 100 99 2.8-3.6 2226=62, 1.8/2227=51, 2239/3.0=33, ~138=32...(14) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.5-8.5 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.3-10.0 Violated in 1 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.4-3.4 4.0=74, 2468/3.0=47, 1.8/190=47, ~950=33...(9) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.2-7.1 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.1-8.1 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.6-9.0 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 9.2-14.3 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 45 78 93 62 2.4-4.5 2.5/2488=40, 3.3/2516=36 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.7 2.1/809=87, 2.1/195=71, 4.3=68, 2528/3.0=52...(13) QG PRO 38 - HA LEU 68 far 0 99 0 - 6.2-13.7 Violated in 2 structures by 0.05 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-4.1 2.1/809=85, 3.9=80, 2.1/194=65, 971/3.0=55...(16) Violated in 18 structures by 0.24 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.8-3.6 809=100, 2.1/195=55, 2.1/194=52, 970/3.0=46...(17) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.6-9.3 Violated in 12 structures by 0.16 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 6 83 8 - 3.9-8.8 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.6-12.5 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 7.3-14.8 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 5.1-8.3 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.0-8.5 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.8-9.5 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 6.6-8.7 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 7.3-9.6 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.6 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 6.1-9.9 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.8-10.2 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 6.3-11.4 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 - HA ARG 70 far 2 99 3 - 4.1-6.7 QB GLU 76 - HA ARG 70 far 0 96 0 - 6.9-9.0 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.4-4.2 3.8=91, 1.8/1193=71, 3.0/214=55, ~2581=50...(16) ?HB3 LEU 73 + HA ARG 70 OK 22 59 55 70 2.3-5.6 997/314=69 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 6.9-10.2 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-8.4 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.8-11.4 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.9-11.0 Violated in 11 structures by 0.13 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: * HD2 ARG 70 + HA ARG 70 OK 92 100 93 100 2.3-4.4 3.0/1193=56, 1.8/1188=47, 3.0/213=47, 2570/2996=41...(17) HA LEU 73 - HA ARG 70 far 0 99 0 - 4.8-5.8 QD ARG 46 - HA ARG 70 far 0 68 0 - 9.3-13.2 Violated in 18 structures by 0.27 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 far 4 59 8 - 4.1-7.2 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.0-7.5 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.1-8.6 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 7.2-10.8 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.8-11.4 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.7-12.2 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLU 85 - HA GLN 82 poor 14 45 75 40 2.7-4.1 ~1057=15, 4.0/381=14, 3.4/385=11, ~3040=6 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.8-7.4 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.7-7.9 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.2-8.4 QB GLU 114 - HA GLN 82 far 0 32 0 - 8.6-11.9 HG3 MET 83 - HA GLN 71 far 0 98 0 - 9.1-12.8 QG GLU 90 - HA GLN 82 far 0 59 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.4-3.8 1355=100, 271/3.0=59, 1.8/1348=54, 2622/3.6=34...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.3-10.1 Violated in 6 structures by 0.02 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 7.0-8.7 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.5-10.2 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.7-10.5 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.8-12.4 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.4-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 4.3-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 7.8-10.4 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.4 3.0=100 QB PRO 40 + HA TRP 72 OK 39 65 100 59 1.9-3.7 1567/50=27, 1629/1632=16, 230/3.0=12, ~10=11...(6) HA ARG 44 - HA TRP 72 far 0 57 0 - 5.6-8.7 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 5.8-11.1 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 3 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 31 65 88 53 1.8-5.4 1567/3.8=25, 227/3.0=15, ~10=13, 1629/2635=10 HA ARG 44 + HB2 TRP 72 OK 28 57 65 74 3.6-7.4 4.5/2635=31, ~2643=25, ~703=19, 1842/3.8=18...(9) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.2-2.9 239=46, 752/3.0=42, 1920/4.0=38, 243/1783=38...(8) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.1-3.8 4.3=93, 2.1/1783=89, 2.1/1922=75, 3.0/2650=65...(38) ?HB3 LEU 73 + HA LEU 73 OK 84 98 100 86 2.2-2.9 754/3.0=43, 1931/1783=35, 241/3.0=27, 1003/3.6=24...(7) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 1.7-4.0 4.0=100 ?HB3 LEU 73 + HA LEU 73 OK 24 39 100 60 2.2-2.9 1777/1783=18, 755/3.0=15, 1002/3.6=14, 1915/4.3=12...(9) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.2-4.1 1783=100, 2.1/1922=53, 106/3.0=48, 1781/3.0=48...(33) Violated in 7 structures by 0.10 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.2-2.9 235=47, 3.0/752=44, 4.0/1920=40, 1783/243=40...(8) HD2 ARG 70 - HB2 LEU 73 far 12 99 13 - 3.6-8.3 HD2 ARG 70 -?HB3 LEU 73 far 2 89 3 - 5.1-9.1 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 4 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 87 92 100 94 2.5-3.0 2.1/1920=44, 1910=44, 2.1/243=40, 1936/752=33...(7) ?HB3 LEU 73 + HB2 LEU 73 OK 81 98 100 83 1.8-1.8 754/3.8=37, 236/3.0=37, 1931/3.1=34, 1003/4.6=18...(7) Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.0-3.1 1920=46, 2.1/243=41, 2.1/1910=40, 1928/752=37...(11) ?HB3 LEU 73 + HB2 LEU 73 OK 23 39 100 58 1.8-1.8 1777/3.1=17, 237/3.0=15, 1915/3.0=13, 755/3.8=12...(8) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.2-3.1 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 97 1.9-2.4 2.1/1920=46, 2.1/1910=43, 106/752=39, 1783/235=39...(10) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 + HA PRO 75 OK 82 100 88 94 4.5-5.1 1731/2694=51, 1010/3.6=49, 5.3=45, 1017/6.9=20...(8) QB GLN 82 - HA PRO 75 far 2 96 3 - 4.7-7.1 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.1-7.2 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.2-6.4 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.6-6.7 QB GLU 76 - QB PRO 75 far 0 100 0 - 5.0-5.5 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.4-4.7 QB ARG 70 - HA GLU 76 far 0 96 0 - 7.3-9.9 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.6-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.2 672=100, 2763/3.0=37, 2764/3.6=29, ~1737=20...(12) QG2 VAL 77 + HA VAL 77 OK 88 89 100 100 3.1-3.2 3.2=84, 2.1/672=63, 1737/3.0=41, 1738/3.6=30...(20) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 100 100 100 100 3.1-3.2 3.2=84, 2.1/672=63, 1737/3.0=47, 1738/3.6=34...(19) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.2 672=89, 2763/3.0=33, 2764/3.6=26, ~1737=20...(12) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.6-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.9-8.3 HB2 SER 79 - HB VAL 77 far 0 83 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-3.8 2816/3.0=67, 4.2=62, 1.8/1209=58, 2829/3.0=41...(15) QE MET 83 + HA ARG 78 OK 24 100 25 98 3.7-5.6 1645/3.0=59, 1647/3.0=31, 1642/4.9=28, 277/3.0=22...(20) QD LYS 80 - HA ARG 78 far 0 65 0 - 6.4-9.1 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 8.6-9.8 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.4-11.4 Violated in 7 structures by 0.03 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-4.9 4.9=94, 3.0/1209=78, 1020/3.0=71, 3.0/272=70...(14) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.3-8.7 Violated in 3 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-5.4 4.9=100 Violated in 1 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 87 100 88 100 3.2-5.1 1645/1.8=85, 1642/3.5=52, 3.3/2780=37, ~2946=30...(19) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.4-9.4 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.8-10.4 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.4-12.1 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 8.5-10.5 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-3.7 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 2 87 3 - 6.3-9.0 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 66 - HA LYS 80 far 5 96 5 - 4.4-7.6 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-3.6 3.9=87, 1.8/730=74, 2.5/741=51, 2870/285=35...(9) ?HB3 LEU 73 - HA LYS 80 far 1 45 3 - 4.2-7.8 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.6-11.6 Violated in 1 structures by 0.02 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-4.4 289/3.0=66, 2.5/730=62, 2.5/283=62, 741=61...(19) QB LEU 84 + HA LYS 80 OK 50 93 58 93 3.6-6.3 2.3/2861=51, 3.3/2904=28, 3014/2903=25, ~2860=24...(12) HG2 ARG 70 - HA LYS 80 far 12 100 13 - 3.7-7.8 HG2 ARG 78 - HA LYS 80 far 3 65 5 - 4.5-8.9 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.2-11.8 Violated in 13 structures by 0.09 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-4.9 727=100, 2.5/741=78, 1.8/731=76, 2868/3.0=74...(18) HD2 ARG 78 - HA LYS 80 far 7 87 8 - 4.9-9.9 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 5.7-11.2 Violated in 2 structures by 0.01 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 66 - HB2 LYS 80 far 2 97 3 - 4.8-8.9 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.6-9.4 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.6-14.3 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.5 3.3=90, 2.5/2868=37, 2.5/2864=36, 741/3.0=32...(18) HG2 ARG 70 - HB2 LYS 80 far 10 100 10 - 3.8-7.6 QB LEU 84 - HB2 LYS 80 far 2 93 3 - 3.7-7.6 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 6.2-11.0 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.4-13.9 Violated in 4 structures by 0.06 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-4.3 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 10 99 10 - 3.7-10.8 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 6.7-12.1 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.0-5.6 QG PRO 75 - HA GLU 81 far 0 65 0 - 5.5-7.8 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 5.9-10.6 HG LEU 68 - HA GLU 81 far 0 68 0 - 9.8-14.7 QB GLU 76 - HA GLU 81 far 0 76 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 6.7-11.3 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 7.4-10.1 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.8 2906=96, 1.8/1375=81, 2912/3.0=50, 298/3.0=37...(15) HG2 GLU 85 - HA GLU 81 poor 11 65 45 38 3.9-5.6 1085/2916=21, 3040/3.6=13, 8.0/2917=10 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.7-6.4 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 8.6-13.6 Violated in 5 structures by 0.01 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.8-7.9 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 5.8-8.8 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 5.9-10.6 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.9-6.3 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.2-9.6 HA3 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 3.8-9.8 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 4.7-9.8 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 7.7-12.9 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.6-10.2 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.4-11.9 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 9.6-12.7 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.2-3.0 3.0=82, 2906/3.0=33, 2912/1050=22, ~1375=19...(9) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.3-3.0 3.0=82, 138/1.8=63, 135/3.0=32, 2245/2251=23...(16) HG2 GLU 114 - HB2 GLU 113 poor 9 37 25 - 3.1-6.2 QG GLN 82 - HB2 GLU 81 far 5 63 8 - 3.2-7.1 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.6-6.2 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 5.5-10.1 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 6.1-12.0 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.2-9.1 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 7.4-12.2 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 7.7-9.8 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 5.2-9.8 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 6.7-11.1 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 6.7-11.3 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.3-7.4 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 8.4-12.8 HA3 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.8-10.7 HA3 GLY 110 - HB3 GLU 81 far 0 93 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 1 59 3 - 3.2-5.0 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 3.8-9.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 3.9-5.6 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.1-6.1 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 4.7-9.8 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 6.7-8.9 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.9-8.8 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 8.2-12.3 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 9.0-11.9 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 9 63 40 35 2.7-6.2 4.3/2919=20, 1052/2920=11, 7.1=9 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.2-7.2 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 4.6-6.3 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 4.8-7.3 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 5.2-10.2 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 6.5-12.4 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 6.8-13.1 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.7-10.5 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 12 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 70 - HA GLN 71 poor 16 43 38 - 3.8-4.7 HB2 GLU 81 - HA GLN 82 far 11 92 13 - 4.1-5.7 HG LEU 93 - HA LEU 89 poor 5 82 25 27 3.2-6.5 7.9/2935=8, 7.6/3192=6, 2.1/3278=6, 7.8/3168=6 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.6-8.4 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 6.8-10.5 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.2-9.3 QB ARG 70 - HA GLN 82 far 0 83 0 - 7.5-11.1 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 7.9-11.5 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.9-8.6 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.0-9.8 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 8 assignments used, quality = 0.97: * QG GLN 82 + HA GLN 82 OK 93 100 100 93 2.1-3.3 3.3=87, 1056/2.9=40, ~1354=4, 1052/6.4=4 HG3 GLN 71 + HA GLN 71 OK 55 59 100 95 2.5-3.8 3.9=53, 272/3.0=43, 1.8/1355=40, 2626/3.6=27...(7) HG2 GLU 81 - HA GLN 82 far 11 63 18 - 3.3-6.8 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 5.6-9.7 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.0-8.0 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 8.3-12.8 QB GLU 90 - HA GLN 82 far 0 68 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 9 63 15 - 3.5-7.1 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 6.8-10.6 QB GLU 90 - QB GLN 82 far 0 68 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.7-8.9 HB VAL 77 - HA MET 83 far 0 60 0 - 7.1-9.7 HG3 GLU 113 - HA MET 83 far 0 100 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.1-2.8 4.1=85, 1.8/2971=82, 1068/2.9=67, 3.3/1640=59...(13) HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.9-10.4 HD3 ARG 44 - HA MET 83 far 0 95 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.6-9.0 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 10 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.3-6.3 QE MET 83 - HA LEU 84 far 0 87 0 - 4.3-6.2 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.2-9.5 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.3-9.9 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.7-11.9 QB ARG 48 - HA LEU 84 far 0 65 0 - 8.6-11.0 HG LEU 89 - HA LEU 84 far 0 73 0 - 9.2-10.8 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-4.1 812=83, 321/2.5=77, 3022/3.0=48, 2.1/816=46...(12) HG LEU 87 + HA LEU 84 OK 46 97 48 98 1.9-5.1 2.1/3123=62, 2.1/3124=46, 3128=37, 3.0/3131=34...(14) HG LEU 86 - HA LEU 84 poor 19 95 20 - 3.1-5.9 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.2-8.8 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 7.9-10.0 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.3-11.2 Violated in 7 structures by 0.07 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.9-3.3 816=63, 2.1/812=52, 3025/3.0=45, 3024/3.6=29...(17) QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.6-2.9 3123=76, 3117/2.5=40, 2.1/3124=40, 2.1/3128=31...(14) ?HB3 LEU 73 - HA LEU 84 far 2 95 3 - 3.8-6.3 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.8-9.0 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HA LYS 80 - QB LEU 84 poor 19 65 38 76 3.6-6.3 816/2.3=26, ~2860=18, ~2849=17, 387/3013=16...(10) HA LEU 62 - QB LEU 84 far 0 87 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 6 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.2-2.5 2.5=88, 812/2.5=28, 3022/3013=22, 3021/1087=16...(12) HG LEU 87 - QB LEU 84 far 0 97 0 - 3.5-6.0 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.1-6.9 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.7-6.9 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.0-9.3 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 8.5-10.7 Violated in 6 structures by 0.01 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.5 2.3=100 QD1 LEU 87 + QB LEU 84 OK 91 100 93 99 2.0-4.2 3117=62, 3123/2.5=45, 3133/2938=24, 3115/2939=24...(21) QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.1-6.8 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.3-5.3 QG GLU 90 - HA GLU 85 far 0 89 0 - 6.3-9.3 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.4-9.9 QB GLU 114 - HA GLU 85 far 0 98 0 - 7.7-9.7 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.2-11.9 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 3.6-3.8 1389=72, 1.8/326=70, 3037/3.0=41, ~1085=29...(8) HB2 LEU 89 - HA GLU 85 poor 20 99 38 53 3.3-5.2 5.7/3151=18, 1888/5.4=18, 5.7/3032=18, 7.3/3045=9 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 9.0-10.6 Violated in 20 structures by 0.46 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.97: * HG2 GLU 85 + HA GLU 85 OK 97 100 100 97 3.6-3.8 1390=79, 1.8/1389=60, 1085/3.0=42, ~3037=25 HG2 GLU 81 - HA GLU 85 far 2 65 3 - 3.8-8.9 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 8.0-9.9 Violated in 20 structures by 0.47 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.2-9.7 HA ALA 63 - QB GLU 85 far 0 63 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 far 7 65 10 - 2.7-7.1 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.1-3.5 3544=63, 1.8/3545=37, 2.5/3552=37, 3562/3.0=32...(15) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-6.9 QE MET 83 - HA LEU 86 far 0 98 0 - 8.0-9.4 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.8-12.6 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.5-11.2 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.5-12.8 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-4.0 2.1/827=74, 3.6=72, 342/2.9=61, 3075/3.0=47...(15) HG2 ARG 103 + HA ARG 103 OK 38 38 100 99 2.2-3.9 3.8=66, 1.8/3544=64, 2.5/3552=39, 3564/3.0=26...(15) HG LEU 87 - HA LEU 86 far 0 100 0 - 4.7-7.3 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.1-8.6 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.8-7.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.7-9.7 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.3-12.0 Violated in 4 structures by 0.01 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 3.2-3.8 827=100, 2.1/337=42, 3077/3.0=41, 1105/3.6=30...(15) QD1 LEU 122 - HA ARG 103 far 6 49 13 - 3.8-4.9 QD2 LEU 122 - HA ARG 103 far 4 47 8 - 3.7-5.6 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-4.7 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 4.9-8.4 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.5-6.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.9-7.1 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.2-7.5 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.5-12.4 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.7-11.2 Violated in 20 structures by 0.35 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.99: * HG LEU 86 + HB2 LEU 86 OK 99 100 100 99 2.3-3.0 2.9=83, 2.1/3055=54, 3075/3.2=31, 337/2.9=27...(17) HG LEU 87 - HB2 LEU 86 far 0 100 0 - 3.8-7.0 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.6-9.9 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.7-10.5 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 8.9-12.3 Violated in 8 structures by 0.10 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.0-8.1 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HB VAL 88 + HA LEU 87 OK 95 100 95 100 5.4-6.0 3160/3.6=77, 6.0=57, 1092/377=56, ~1107=53...(14) Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.4-4.3 2.1/847=75, 2.1/348=59, 4.3=56, 3100/3.0=50...(13) HG LEU 86 + HA LEU 87 OK 43 100 45 95 3.0-6.6 3076/3.0=39, 3075/377=27, 342/5.4=27, ~1105=26...(13) HG2 GLN 91 - HA LEU 87 far 0 60 0 - 5.6-7.4 QB ARG 48 - HA LEU 87 far 0 68 0 - 6.0-8.2 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.3-9.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.4-9.9 Violated in 11 structures by 0.17 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.1-4.0 3.9=91, 2.1/847=84, 1104/3.0=64, 2.1/347=53...(18) QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.3-8.7 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.6-7.5 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.9-8.3 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 9.0-12.1 Violated in 2 structures by 0.01 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-4.0 3.9=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.5-10.6 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 86 + HB2 LEU 87 OK 43 100 45 97 2.4-7.3 3076/4.0=36, ~3049=36, 2.1/3052=35, 3111/3.1=28...(14) HG LEU 84 - HB2 LEU 87 far 2 97 3 - 4.5-9.6 HG2 GLN 91 - HB2 LEU 87 far 2 60 3 - 4.4-7.9 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 5.4-8.1 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 7.6-11.2 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 5.2-8.0 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 5.9-9.6 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.8-9.1 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.7-11.2 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 25 100 25 99 3.8-5.7 3107/3.0=58, 4.0/376=47, ~1119=44, 6.1=32...(15) Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.2 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 85 + HA GLN 82 OK 53 80 95 69 3.0-5.0 ~1057=33, 3037/385=33, 5.1/381=19, ~3040=12 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.9-8.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.1-9.4 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.7-9.7 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 8.8-12.2 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.7 3.7=100 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 4.8-7.9 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.0-6.3 QB LEU 84 - HA LEU 89 far 0 73 0 - 5.9-7.6 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.0-7.7 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.6-8.8 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 7.2-8.6 HG LEU 89 - HA GLN 82 far 0 83 0 - 8.7-11.9 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.99: * QD1 LEU 89 + HA LEU 89 OK 99 100 100 99 3.1-4.0 859=85, 2.1/856=79, 3196/3.0=42, ~3184=30...(8) QD2 LEU 93 - HA LEU 89 poor 7 87 25 34 2.4-6.2 6.9/3192=12, 7.1/3168=11, 7.5/2935=6, 3278=5...(6) QD1 LEU 89 - HA GLN 82 far 0 83 0 - 6.6-10.1 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.8-11.1 Violated in 9 structures by 0.14 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-2.3 856=100, 3184/2.9=58, 2.1/364=57, 3198/3.0=31...(11) QD1 LEU 65 - HA LEU 89 far 2 90 3 - 4.2-5.9 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 4.6-6.4 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.8-8.1 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.1-8.3 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 7.6-9.7 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.5-3.0 2.9=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.1-9.4 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.2-10.2 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 9.4-11.6 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.2-9.0 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 6.3-8.0 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 9.2-11.3 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.1 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 4 87 5 - 4.0-7.6 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.5-6.8 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 6.2-8.0 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.9 3.4=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 7.3-9.0 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 0 89 0 - 6.1-8.0 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 9.5-14.1 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.6-11.5 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.3-8.2 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.6-3.8 4.0=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.5-8.5 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 9.4-11.3 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.7-4.3 5.2=86, ~413=41, ~420=40, 3229/3217=37...(12) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.9-7.6 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 87 - QB GLN 91 far 8 60 13 - 3.8-6.0 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.5-7.7 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 6.9-8.9 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 91 95 100 96 3.4-4.1 3744/3185=41, 108/2.4=40, 111/4.4=38, 3746/3238=35...(10) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.6-5.8 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 5.9-7.3 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.8-8.1 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.0-8.6 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.1-10.6 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.2-10.4 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.7 874=92, 2.1/881=82, 2.1/877=67, 3285/3.0=60...(17) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 8.3-9.8 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.5-10.4 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.2-11.0 QB ARG 123 - HA LEU 93 far 0 76 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-4.1 3.9=100 HB3 LEU 96 + HA LEU 93 OK 88 92 98 98 2.0-4.6 3.2/3332=67, 3.0/3330=53, 3.2/3260=44, 5.9/3274=26...(12) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.3-7.1 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.6-8.6 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.8-3.0 881=100, 2.1/389=51, 2.1/877=49, 3318/3332=48...(20) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HA3 GLY 94 + HB2 LEU 93 OK 47 100 48 99 4.0-5.5 3.0/1176=60, ~1178=40, ~3283=37, 3305/4.0=36...(16) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.7-9.4 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.9-11.1 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 96 - HB2 LEU 93 far 5 92 5 - 4.2-7.3 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.2-7.0 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 5.6-8.8 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 poor 20 87 48 47 2.2-6.5 6.1/3277=18, 3195/4.0=9, 3251/1.8=8, ~3270=7...(9) Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 101 - HA PRO 98 far 2 71 3 - 3.3-6.1 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.1-9.5 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.1-10.1 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.8-11.2 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.2-12.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 99 - HB2 PRO 98 far 2 97 3 - 4.1-5.7 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.3-7.8 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 9.1-11.4 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 + HB3 PRO 98 OK 59 97 93 66 4.1-4.3 5.4=26, ~3444=15, 3.6/3442=14, ~3445=14...(7) HA ALA 102 - HB VAL 104 far 0 37 0 - 5.4-7.5 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.8-6.2 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.3-7.4 HA PRO 98 - HB VAL 104 far 0 74 0 - 8.1-10.1 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.8-9.9 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.0-7.4 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.1-6.9 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 5.5-8.8 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.8-9.5 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 7.2-10.9 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 6.1-7.6 Violated in 20 structures by 0.11 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 5.1-6.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.4-8.2 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.6-8.5 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.7-7.0 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 7.3-14.5 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.4-10.0 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.5-15.5 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-3.4 3.4=100 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.4-17.9 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 8.9-12.7 Violated in 2 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.3-4.9 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 5.5-15.0 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 67 87 78 99 2.3-4.9 3548=82, 1.8/3549=64, 3.0/3455=54, 2.5/3551=37...(15) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 4.8-8.3 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-2.4 3.2=90, 3.0/2732=41, 3.2/424=37, 3.2/3482=32...(29) QD1 ILE 100 + HA ILE 100 OK 82 83 100 100 2.0-3.2 2732=57, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(23) QQG VAL 104 - HA ILE 100 far 8 63 13 - 3.7-4.5 QD2 LEU 118 - HA ILE 100 far 2 92 3 - 4.0-8.8 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-4.2 3.9=100 HB3 LEU 122 + HA ILE 100 OK 33 99 45 74 2.6-5.4 4013/4005=58, 3999/3548=13, 3.1/425=13, ~3994=11...(6) Violated in 3 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-4.0 2734=87, 2.1/2732=73, 1.8/3482=64, 233/3.0=61...(21) Violated in 5 structures by 0.06 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-3.2 2732=68, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(23) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.0-2.4 3.2=90, 3.0/2732=41, 3.2/424=37, 3.2/3482=32...(29) QD1 LEU 122 + HA ILE 100 OK 75 97 100 78 1.9-3.3 4005=49, 4007/3551=16, 3994/3.0=12, 4036/3549=8...(11) QD2 LEU 122 + HA ILE 100 OK 58 96 85 71 1.9-4.9 2.1/4005=44, 4008/3551=18, 3.1/423=8, 3555/3548=8...(10) QQG VAL 104 - HA ILE 100 far 12 99 13 - 3.7-4.5 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.7-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 4 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 99 2.5-3.2 3.2=78, 2732/3.0=32, 3488/235=28, 3489/1136=20...(22) HB3 LEU 96 + HB ILE 100 OK 71 83 93 93 2.0-3.6 3.2/3463=25, 3.2/3464=24, 4.8/3378=18, ~1609=17...(24) QQG VAL 104 + HB ILE 100 OK 22 63 48 72 3.4-4.4 3591/3463=16, ~1676=16, ~737=12, 3592/3464=12...(14) QD2 LEU 118 - HB ILE 100 far 0 92 0 - 4.2-9.3 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.6 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.2-7.9 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.5-3.2 3.2=78, 2732/3.0=38, 3488/235=33, 3489/1136=24...(21) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 + HB ILE 100 OK 37 99 48 79 3.4-4.4 3591/3463=25, 3592/3464=19, ~1676=16, ~737=12...(13) QD1 LEU 122 - HB ILE 100 poor 17 97 43 42 3.2-5.3 4005/3.0=33, 3994/235=11, ~425=3 QD2 LEU 122 - HB ILE 100 far 2 96 3 - 3.8-7.3 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.9-3.8 4089=62, 1.8/656=59, 4105/2.9=37, ~437=28...(31) QB GLU 99 - HA GLN 101 far 0 97 0 - 7.2-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.3-8.4 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.3-3.3 656=97, 1.8/4089=68, 437/3.0=68, 4109/2.9=50...(30) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.2-7.2 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.2-2.9 2.9=98, 434/3.0=34, 4109/4.1=23, 1194/4.6=21...(22) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.1-6.9 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 7.1-13.7 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 poor 19 85 23 - 3.3-4.1 HA PRO 98 - QB ALA 102 poor 18 60 30 - 2.7-4.1 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.4-17.0 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.2-8.6 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.1-11.0 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.8-9.9 HG LEU 93 - HA ARG 103 far 0 100 0 - 9.0-11.9 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.3-12.0 QB ARG 123 - HA ARG 103 far 0 78 0 - 9.3-11.0 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.9-11.3 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 10.0-12.2 Violated in 3 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.4-7.7 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.0-8.2 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 7.3-13.4 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.3-9.6 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.6-10.8 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-3.9 4.0=92, 2.5/3544=74, 2.5/3545=45, 3561/3.6=44...(14) HD2 ARG 108 - HA ARG 103 far 0 65 0 - 7.7-9.7 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.4-10.2 QD ARG 124 - HA ARG 103 far 0 76 0 - 9.4-14.4 Violated in 1 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.9-8.3 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.89: * HG2 ARG 103 + HB2 ARG 103 OK 89 100 100 89 2.2-2.7 3.0=66, 3545/3.0=18, 3564/4.0=18, ~3544=15...(13) HB2 LEU 122 - HB2 ARG 103 far 7 92 8 - 3.3-5.0 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.0-6.7 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.5-9.5 Violated in 3 structures by 0.01 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.0-3.5 3.3=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.8-8.9 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 8.2-10.5 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.3-6.5 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.2-8.4 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.5-17.6 QB ARG 123 - HA VAL 104 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.1-2.5 2.3=100 QD1 LEU 122 - HA VAL 104 poor 17 100 48 36 2.5-5.1 726/3.0=12, 3994/3572=8, 4007/7.2=7, 456/3.0=5...(9) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 4.4-7.2 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.7-6.0 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.4 3.0=100 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.1-10.3 HA2 GLY 94 - HB VAL 104 far 0 98 0 - 7.9-10.9 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.6 HA2 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.4-11.6 HA3 GLY 110 - HB VAL 104 far 0 78 0 - 9.6-10.5 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 9.6-11.9 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 - HB VAL 104 poor 16 63 55 47 3.1-5.0 1609/3589=19, 1676/728=15, 1616/3.0=9, 5.9/3598=8...(8) QD1 LEU 122 - HB VAL 104 poor 13 100 50 27 2.7-4.8 726/728=12, 452/3.0=6, 4015/6.8=3, 3994/7.6=3...(7) QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.8-7.2 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.7-7.4 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 6.3-7.9 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.5-8.3 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.8-10.6 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.9-8.4 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 6.1-7.7 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 7.1-9.8 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.1-3.2 3.3=89, 1215/3.0=48, ~1216=25, 2.3/517=23...(6) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.5-8.5 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 9.5-13.3 Violated in 1 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 49 78 85 73 3.6-4.4 4.4=34, 5.3/1216=19, 3606/2.1=19, 5.6/3600=16...(7) QA GLY 127 - QB GLN 105 far 0 99 0 - 8.4-17.9 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.4-7.5 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 2 out of 10 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 33 84 50 78 3.7-5.5 264/71=30, 3.0/2349=27, 2330=27, 3.0/2329=17...(6) QB GLN 107 - HA ARG 108 far 2 61 3 - 4.0-5.1 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.9-10.2 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 8.3-12.4 HB VAL 119 - HA ARG 108 far 0 30 0 - 8.9-11.3 HB VAL 88 - HA ALA 61 far 0 67 0 - 9.3-11.8 QG GLU 125 - HA GLN 107 far 0 100 0 - 9.3-17.4 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.7-11.2 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 9.8-23.7 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-3.4 3.4=100 QG GLN 107 - HA ARG 108 poor 18 61 43 69 3.6-6.1 1424=21, 2.1/468=21, 1232/6.5=16, 8.9/3617=10...(11) HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 48 96 58 88 4.0-5.1 3.8/3616=33, 5.4=31, ~491=21, 1424/2.1=16...(16) HA LEU 122 - QB GLN 107 far 0 89 0 - 7.8-9.4 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.6-7.9 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.1-9.2 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 98 99 100 99 2.6-4.0 3856=65, 3857/553=44, 2.5/3867=44, 2.5/3862=41...(12) * HG2 PRO 109 + HA PRO 109 OK 97 100 100 97 3.9-4.0 3.8=89, 5.0/560=33, 6.0/3711=21, 1282/573=21...(8) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.0-7.8 QB GLU 85 - HA PRO 109 far 0 89 0 - 8.8-10.8 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 66 99 93 72 2.2-3.8 3856/2.3=21, 3680/2.3=16, 4.0/3704=15, 3857/3702=12...(12) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 3.9-6.1 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 7.1-17.5 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 8.6-10.4 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.7-9.3 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.8-9.9 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 9.1-19.8 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 9.4-18.9 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA2 GLY 110 far 0 95 0 - 6.3-6.6 HA VAL 104 - HA2 GLY 110 far 0 78 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA3 GLY 110 far 0 60 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 110 + HA3 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.2-6.6 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.2-5.6 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.3-6.1 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.0-8.0 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 8.8-10.4 QB GLN 59 - HA PRO 112 far 0 96 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 6.3-8.1 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.3-7.4 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 7.0-7.2 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 7.5-9.9 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.8-10.1 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 9.0-15.0 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 4.7-9.8 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 4.8-10.5 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.0-8.3 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.5-8.1 HG LEU 93 - HA GLU 113 far 0 83 0 - 7.7-11.1 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.8-10.6 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 9.1-12.1 QB GLN 82 - HA GLU 113 far 0 87 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.7 1431=100, 3851/3.0=60, 3850/3.0=60, 1267/2.9=49...(18) HG3 GLU 81 - HA ARG 66 far 0 57 0 - 5.0-9.9 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.0-9.1 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.7-7.1 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.8-8.6 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 6.9-12.1 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 7.6-12.8 Violated in 15 structures by 0.15 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.8 3.6=100 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 5.8-9.0 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.8-8.7 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 7.1-11.2 QG GLN 82 - HA GLU 113 far 0 83 0 - 8.0-13.6 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.5-9.9 QG GLN 82 - HA ARG 66 far 0 41 0 - 8.9-10.6 QB GLU 90 - HA ARG 66 far 0 56 0 - 9.1-10.7 Violated in 3 structures by 0.01 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 4.7-9.8 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 4.8-10.5 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.5-6.9 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 5.8-8.8 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.8-6.6 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.9-6.3 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 7.2-14.6 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 7.5-10.5 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 7.9-13.6 HA3 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.5-10.3 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 9.1-12.1 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 6 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 98 100 100 98 2.2-3.0 3851=86, 3850/1.8=61, 1431/3.0=37, 1267/3829=24...(9) HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 97 2.3-3.0 3.0=83, 2907/3.0=36, 2913/4.0=20, 1058/4.6=18...(9) HG3 GLU 113 - HB2 GLU 81 poor 13 67 20 - 2.1-9.7 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 5.8-11.2 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.2-8.6 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 113 - HB2 GLU 81 far 8 67 13 - 2.5-8.5 QG GLN 82 - HB2 GLU 81 far 6 49 13 - 3.2-7.1 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 6.1-12.0 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 8.4-11.7 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 10 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.5-3.9 1446=80, 1.8/504=67, 3864/3.0=41, 3865/3.6=30...(10) QG GLU 54 - HA TYR 52 far 0 67 0 - 6.0-8.4 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.6-8.5 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 6.9-8.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.0-8.8 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.8-10.0 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.0-9.1 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.3-10.1 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 9.0-9.8 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.1-11.5 Violated in 8 structures by 0.23 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 5.0-7.9 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.5-6.9 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.5-9.4 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 7.2-9.1 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.6-7.8 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 8.1-9.1 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.2-9.7 QB GLN 59 - HA GLU 114 far 0 100 0 - 8.7-10.3 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.6-3.8 1444=91, 1.8/502=74, 3869/3.0=50, 3870/3.6=33...(8) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 5.4-8.8 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 6.8-8.6 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.8-9.3 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.2-10.6 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 9.4-14.2 Violated in 13 structures by 0.23 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.4 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.3-7.2 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.8-9.0 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.6-9.4 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.6-9.7 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 7.9-9.7 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.7-11.2 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 8.8-13.2 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 2 out of 4 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 90 95 100 94 3.8-3.9 982/3.0=47, 1295/3.6=33, 5.0=23, ~1285=20...(17) HG LEU 62 - HA ALA 116 far 0 88 0 - 4.7-5.8 HG LEU 62 - HA ALA 115 far 0 96 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 5 96 5 - 3.8-3.9 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.1-4.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 7.0-8.2 QA GLY 106 - QB ALA 115 far 0 92 0 - 8.2-8.9 HA GLN 82 - QB ALA 115 far 0 90 0 - 9.7-11.9 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.0-7.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.4-10.3 HA GLN 82 - QB ALA 116 far 0 63 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 26 49 100 52 2.0-2.6 389/2.9=29, 2225=16, 3.0/863=8, 2247/3.6=8 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.9-6.6 HA THR 56 - QB ALA 63 far 0 57 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.4-7.6 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.8-8.8 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.6-3.7 2.1/887=83, 888=68, 2.1/886=62, 3912/2.9=51...(11) HG LEU 122 - HA LEU 118 far 15 100 15 - 3.4-6.4 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 5.7-8.7 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.5-12.8 Violated in 20 structures by 0.19 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.6-3.6 887=89, 2.1/528=50, 2.1/886=47, 3916/2.9=35...(12) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 4.0-4.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.9-9.2 Violated in 20 structures by 0.24 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.6-3.6 887=100, 2.1/528=50, 2.1/886=47, 3916/2.9=39...(14) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 4.0-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.3-6.8 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.9-9.2 Violated in 20 structures by 0.24 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 23 100 25 94 3.9-8.0 4017/1.8=71, 4004/3.0=52, 4002/6.1=25, 1318/3907=24...(6) HB3 ARG 103 - HB2 LEU 118 far 9 87 10 - 4.4-9.1 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.1-14.5 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 8.7-11.5 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.8-12.2 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.7 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.4-8.0 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-2.7 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 5 92 5 - 4.1-7.0 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 6.4-8.0 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 poor 17 26 63 - 1.9-5.9 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 5.3-7.2 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.9-7.3 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.7-9.4 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 30 100 33 92 3.5-6.8 4017=63, 4004/3.0=50, 4002/6.1=24, 1318/3909=22...(7) HB3 ARG 103 - HB3 LEU 118 far 9 87 10 - 4.2-7.6 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.8-13.0 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.7-11.0 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.7 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.7-8.0 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.7 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 7 92 8 - 4.1-6.4 QD2 LEU 86 -?HB3 LEU 73 far 4 32 13 - 3.5-6.1 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.7-8.0 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 12 98 13 - 4.5-7.2 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.4-9.8 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.6-9.0 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.7-9.2 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.1-6.9 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-3.8 2.1/564=72, 2.1/933=57, 1324/3.0=55, 4.3=42...(20) HB3 GLU 125 - HA LEU 122 lone 9 100 78 11 2.0-7.8 1337/6.6=8, 3607/4.3=2, 4000/3.0=1 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.8-7.0 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.6-8.7 Violated in 16 structures by 0.43 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 2.0-3.5 934=61, 2.1/563=47, 2.1/933=45, 3991/3.0=30...(25) QD1 ILE 100 - HA LEU 122 far 2 97 3 - 3.7-7.5 ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.9-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.0-8.1 Violated in 16 structures by 0.46 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 2.0-3.5 934=61, 2.1/563=47, 2.1/933=45, 3991/3.0=30...(25) QD1 ILE 100 - HA LEU 122 far 2 96 3 - 3.7-7.5 QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.9-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.0-8.1 Violated in 16 structures by 0.46 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 16 90 18 - 4.1-5.7 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.6-11.0 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 31 87 45 79 2.9-5.1 4015/3.1=20, 4000/1.8=19, 4011/3.1=19, ~4008=15...(15) HB3 GLU 125 - HB2 LEU 122 far 7 100 8 - 4.0-8.6 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.5-6.8 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.2 3.1=98, 4013/1.8=73, 2.1/4012=44, 933/3.0=43...(20) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=98, 2.1/4014=65, 564/3.0=53, ~4013=38...(20) QD1 ILE 100 - HB2 LEU 122 far 17 97 18 - 1.9-6.8 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.2-6.3 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.2 3.1=98, 4013/1.8=72, 2.1/4012=44, 933/3.0=43...(20) * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=98, 2.1/4014=65, 565/3.0=53, ~4013=38...(20) QD1 ILE 100 - HB2 LEU 122 far 17 96 18 - 1.9-6.8 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.2-6.3 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.1-3.3 3.4=96, 2.1/1247=42, 1339/2.9=34, 4.5/605=32...(8) Violated in 0 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.7-4.3 4.4=100 QD ARG 103 - HA ARG 124 far 0 76 0 - 5.5-10.1 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.8 3.2=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-3.3 3.3=100 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.1-9.3 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 7.3-11.4 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 7.8-12.7 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 10 99 10 - 3.9-6.1 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.5-15.0 QB GLN 107 - HA PRO 126 far 0 95 0 - 7.9-17.7 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.2-6.9 HA VAL 104 - HA PRO 126 far 0 71 0 - 7.7-16.6 HA GLU 54 - HA PRO 126 far 0 98 0 - 9.1-17.5 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 8.4-10.8 HB2 SER 79 - HB VAL 88 far 0 90 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.4-5.6 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.1 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 5.5-15.0 HG LEU 68 - HB VAL 88 far 0 54 0 - 5.9-11.8 QB PRO 75 - HB VAL 88 far 0 71 0 - 8.3-11.8 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 9.2-19.9 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 8 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 112 + HB VAL 88 OK 59 80 75 97 3.8-6.8 ~3149=41, ~3777=40, ~3789=35, ~3778=34...(12) QA GLY 128 + HB2 PRO 126 OK 23 90 43 59 3.7-6.0 2.5/3152=43, 7.1=15, 1066/2.2=8, ~3704=7 HA ARG 66 - HB VAL 88 far 12 68 18 - 2.8-5.4 HA GLU 81 - HB VAL 88 far 0 88 0 - 4.8-7.2 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.3-9.5 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.7-9.9 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 8.5-19.0 Violated in 1 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 30 98 33 96 1.8-5.6 2.3/2139=28, 1755/2.1=26, 2.3/2133=25, ~2140=21...(19) QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.5-8.4 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.5-8.4 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.2-9.3 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 6.3-7.3 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 - QG2 ILE 100 poor 15 99 30 50 2.1-6.1 631/3.0=15, ~2729=14, ~4026=6, 1.8/3554=6...(11) HG2 ARG 103 - QG2 ILE 100 far 9 87 10 - 3.4-5.7 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 7.1-10.8 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-2.6 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 7 99 8 - 2.8-8.3 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.8-8.7 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 8.6-11.0 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-2.8 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 5 99 5 - 3.2-8.4 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.7-7.7 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 8.5-11.0 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.5-3.2 3.2=92, 3.0/2732=43, 235/3488=38, 1136/3489=28...(23) HG2 ARG 123 + QD1 ILE 100 OK 57 99 73 80 2.0-5.1 2.5/2729=43, 3.9/3484=24, 2.5/4039=20, 1.8/3554=16...(11) HG2 ARG 103 - QD1 ILE 100 far 7 87 8 - 3.9-6.0 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 5.8-9.6 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 7.4-9.7 Violated in 4 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 1.9-2.7 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 4.6-6.7 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.3-3.3 434=97, 4089/1.8=68, 3.0/437=66, 2.9/4109=51...(30) HA GLN 101 - QG GLN 105 poor 16 71 23 - 3.7-6.5 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.1-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 5.9-6.7 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.0-2.2 3.2=81, 3.0/2763=36, 265/2.1=32, 3.6/2764=28...(14) HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.9-8.6 HA SER 79 - QG1 VAL 77 far 0 83 0 - 8.0-8.3 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 8.3-10.9 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 9.4-9.9 HA SER 79 - QG1 VAL 88 far 0 82 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-3.2 3.2=96, 3.0/1121=48, 88/294=33, 3.6/1138=32...(12) Violated in 1 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.7 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.1-2.5 2.3=100 HA2 GLY 94 - QQG VAL 104 far 0 98 0 - 4.7-7.0 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.2-7.2 HA3 GLY 110 - QQG VAL 104 far 0 78 0 - 6.2-6.7 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.4-8.2 HA GLU 113 - QQG VAL 104 far 0 100 0 - 8.0-8.7 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 8.1-9.7 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.5-13.4 HA LEU 62 - QQG VAL 104 far 0 90 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 112 + HB3 PHE 92 OK 67 95 78 92 3.9-5.1 108/2.4=40, 111/4.4=37, 385/1.8=36, 3746/3237=24...(8) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.8-6.2 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.9-8.6 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.2-10.0 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.4-11.0 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.9 3.0=100 ?HB3 LEU 73 - HA MET 83 far 2 39 5 - 4.1-7.7 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.2-10.0 QB GLN 91 - HA MET 83 far 0 81 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.4-3.2 111=81, 110/2.1=70, 3.0/1773=33, 3.6/827=25...(17) HA GLU 53 - QG2 THR 56 far 0 83 0 - 3.8-5.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.5-5.4 Violated in 18 structures by 0.27 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.2-4.9 285=100, 741/2.5=78, 731/1.8=76, 3.0/2868=74...(18) HA ARG 66 - HE2 LYS 80 far 0 97 0 - 7.5-10.7 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.3-10.9 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 9.4-14.9 Violated in 2 structures by 0.01 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HA LYS 80 far 5 63 8 - 4.2-7.8 HG3 ARG 78 - HA LYS 80 far 4 85 5 - 4.5-8.9 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-4.2 3.9=87, 1.8/283=74, 2.5/741=51, 1041/2.9=41...(10) ?HB3 LEU 73 - HA LYS 80 far 2 97 3 - 4.2-7.8 Violated in 11 structures by 0.17 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-5.0 1.8/285=82, 2.5/741=80, 2864/3.0=76, 2872/3.0=75...(16) Violated in 8 structures by 0.03 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-4.2 3.9=100 HA ARG 66 - HG3 LYS 80 far 2 97 3 - 4.7-9.6 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.3-10.2 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 7.9-15.9 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 8.2-15.0 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 8.9-14.9 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.5-3.6 3.9=100 HA ARG 66 - HG2 LYS 80 far 2 97 3 - 4.5-9.3 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.2-10.7 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 8.0-15.7 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 8.6-15.0 HA LEU 62 - HG2 LYS 80 far 0 98 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB3 LYS 80 far 10 97 10 - 3.9-7.7 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.4-9.1 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 9.2-13.1 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 9.6-13.2 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 66 - HB2 LYS 80 far 2 97 3 - 4.8-8.9 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.6-9.4 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.6-14.3 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.9-4.4 4.4=98, 3.0/289=83, 730/2.5=80, 283/2.5=80...(19) HA ARG 66 - QD LYS 80 far 2 97 3 - 5.0-9.5 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.3-9.9 HA GLU 113 - QD LYS 80 far 0 99 0 - 8.0-13.7 HA LEU 62 - QD LYS 80 far 0 98 0 - 8.8-13.9 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 9.8-13.5 Violated in 7 structures by 0.01 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.9-5.0 731=100, 285/1.8=93, 741/2.5=90, 3.0/2864=86...(16) HA ARG 66 - HE3 LYS 80 far 0 97 0 - 6.9-11.1 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-3.7 2.1/779=61, 884/3.0=57, 4.3=49, 150/3.0=30...(16) QB ALA 115 - HA LEU 62 far 0 71 0 - 6.8-7.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 47 65 100 72 2.4-3.8 3.2/1958=34, 3.9/759=30, 2.1/748=22, 6.2/673=13 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.2-7.9 QD LYS 80 - HA LEU 62 far 0 72 0 - 8.8-13.9 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.2-13.6 HG LEU 89 - HA LEU 62 far 0 54 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-4.2 3.7=95, 2.1/764=85, 2.1/761=66, 686/2.9=60...(21) QG ARG 48 + HA LEU 45 OK 60 100 80 74 2.0-5.1 747/1958=36, 763/759=34, 2.1/747=15, 6.5/673=15...(6) QG ARG 66 - HA LEU 62 poor 16 54 30 - 3.9-5.5 QB ALA 95 - HA LEU 62 far 0 82 0 - 6.3-7.4 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.8 HG2 LYS 80 - HA LEU 62 far 0 80 0 - 9.6-14.7 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-4.1 761=100, 2.1/764=89, 1939/3.0=67, 688/2.9=55...(20) QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.3-9.9 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 8.5-9.8 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.8-13.2 Violated in 16 structures by 0.17 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.0-3.5 764=100, 2.1/761=49, 2.1/748=32, 1942/3.0=30...(20) QD1 LEU 65 + HA LEU 62 OK 48 54 100 88 1.6-2.1 2368=26, 2361/779=23, 2.1/2369=22, 906/3.6=22...(15) QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.8-9.5 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 6.4-7.8 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.6-8.8 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 7.0-9.7 QD1 LEU 84 - HA LEU 45 far 0 97 0 - 10.0-12.3 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.6-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 8.9-10.1 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-4.2 3.7=100 HA LYS 80 - QG ARG 74 far 1 32 3 - 4.5-7.9 HA LEU 84 - QG ARG 74 far 0 60 0 - 7.4-10.0 Violated in 1 structures by 0.01 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-4.1 749=95, 764/2.1=88, 3.0/1939=65, 2.9/688=54...(20) HA LEU 93 - QD1 LEU 89 far 0 56 0 - 4.9-7.6 HA3 GLY 94 - QD1 LEU 89 far 0 59 0 - 5.5-8.9 HA2 GLY 94 - QD1 LEU 89 far 0 36 0 - 5.6-9.1 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 7.6-9.4 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 8.5-9.8 Violated in 19 structures by 0.22 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 6 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.0-3.5 750=53, 761/2.1=41, 748/2.1=27, 3.0/1942=26...(20) HA LEU 93 - QD2 LEU 89 far 2 94 3 - 3.6-5.4 HA3 GLY 94 - QD2 LEU 89 far 0 97 0 - 5.9-7.8 HA2 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.0-7.8 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 6.4-7.8 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 7.8-9.4 Violated in 10 structures by 0.17 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 113 - HB3 LEU 62 far 16 89 18 - 4.3-6.0 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.7-7.8 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 6.7-8.3 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 7.3-10.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.9-12.0 HA LYS 80 - HB3 LEU 62 far 0 98 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.6-3.7 4.3=100 HA GLU 113 + HG LEU 62 OK 29 89 33 100 3.0-6.7 3837/2.1=74, 3836/2.1=63, 3.6/3840=47, ~1274=39...(10) HA ARG 66 - HG LEU 62 far 0 85 0 - 5.6-8.9 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 5.6-8.2 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.5-8.6 HA LEU 84 - HG LEU 62 far 0 87 0 - 8.8-11.9 HA3 GLY 94 - HG LEU 62 far 0 73 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.8-3.9 779/2.1=79, 4.0=75, 3.0/889=51, 145/2.1=40...(20) HA GLU 113 + QD1 LEU 62 OK 88 89 100 100 2.1-4.2 3837=67, 3842/1619=47, 3836/2.1=43, 2.9/1274=39...(19) HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.0-6.5 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.4-7.2 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.5-8.0 HA3 GLY 94 - QD1 LEU 62 far 0 73 0 - 8.7-10.4 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.7-10.4 HA2 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.9-10.7 HA LYS 80 - QD1 LEU 62 far 0 98 0 - 8.9-13.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.7-2.3 147=73, 3.0/888=41, 145/2.1=32, 2368/2361=29...(24) HA GLU 113 - QD2 LEU 62 far 4 89 5 - 3.5-5.2 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.3-5.1 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.7-6.0 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.6-6.2 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.4-7.9 HA3 GLY 94 - QD2 LEU 62 far 0 73 0 - 7.9-8.6 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.3-11.6 HA2 GLY 94 - QD2 LEU 62 far 0 99 0 - 8.4-9.1 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 QB LEU 84 - QD2 LEU 62 far 2 100 3 - 4.3-5.8 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 5.7-6.8 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.0-7.8 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 7.0-11.7 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.8-11.8 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.1-10.4 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.6-3.5 4.3=100 HA LEU 89 - HG LEU 65 far 7 87 8 - 4.7-9.2 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.8-4.0 3.7=100 HA LEU 89 - QD1 LEU 65 far 7 87 8 - 4.2-5.9 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.9-7.6 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.8-9.7 Violated in 14 structures by 0.06 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-2.9 168=87, 3.0/937=45, 2386/2404=31, 166/2.1=30...(17) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.1-6.9 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-2.9 3.0=100 HA ALA 43 + HB3 LEU 68 OK 23 83 30 94 3.3-8.0 1582/3.1=54, ~2504=48, ~1528=46, ~1633=44...(6) HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.9-12.6 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.4-3.7 194=100, 809/2.1=88, 195/2.1=73, 3.0/2528=53...(13) HA3 GLY 39 + QG PRO 38 OK 87 99 90 98 4.0-4.7 1504/1526=39, 1503/2.2=37, ~640=36, 2.9/645=34...(15) HA ALA 42 - QG PRO 38 far 17 97 18 - 3.2-6.8 HA ALA 43 - HG LEU 68 poor 17 83 20 - 3.8-8.0 HA ALA 43 - QG PRO 38 far 6 81 8 - 4.2-8.3 HA LEU 68 - QG PRO 38 far 0 99 0 - 6.2-13.7 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.5-12.4 Violated in 1 structures by 0.01 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.9-4.1 3.9=100 HA ALA 43 + QD1 LEU 68 OK 22 83 28 95 3.8-7.7 1582/2.1=55, ~2504=52, ~1528=47, ~1633=46...(6) HA ALA 42 - QD1 LEU 68 far 0 99 0 - 7.4-10.7 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 68 + QD2 LEU 68 OK 99 100 100 99 1.8-3.6 196=73, 195/2.1=43, 194/2.1=41, 3.0/970=37...(16) HA ALA 43 - QD2 LEU 68 far 10 83 13 - 3.1-7.3 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 6.9-10.7 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 7.7-11.9 HA3 GLY 39 - QD2 LEU 68 far 0 100 0 - 8.3-14.0 Violated in 14 structures by 0.36 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.2-4.1 3.7=85, 2.5/321=83, 3.0/3022=54, 816/2.1=50...(12) HA LYS 80 - HG LEU 84 poor 20 65 30 - 2.1-6.2 HA LEU 62 - HG LEU 84 far 0 87 0 - 8.2-10.9 Violated in 9 structures by 0.07 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 4 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 96 100 98 98 1.9-3.3 812/2.1=47, 318=43, 3.0/3025=41, 3.6/3024=26...(17) HA LYS 80 + QD1 LEU 84 OK 57 65 100 87 1.8-3.6 1639/1636=30, 3.0/2860=23, 3.6/1046=22, 3.0/2849=21...(12) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 7.0-9.7 HA LEU 45 - QD1 LEU 84 far 0 100 0 - 10.0-12.3 Violated in 1 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.7-4.1 3.6=100 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.9-12.7 Violated in 12 structures by 0.06 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 7 assignments used, quality = 0.93: * HA LEU 86 + QD2 LEU 86 OK 93 100 95 98 3.2-3.8 339=80, 337/2.1=36, 3.0/3077=35, 3.6/1105=25...(15) HA ARG 103 - QD2 LEU 122 far 2 75 3 - 3.7-5.6 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.6-6.9 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.2-10.1 HA3 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.6-12.1 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.7-10.5 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.7-12.0 Violated in 20 structures by 0.58 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.8-4.0 3.6=97, 827/2.1=84, 2.9/342=71, 3.0/3075=57...(16) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.2-3.9 3.8=88, 3544/1.8=75, 445/2.5=55, 3.0/448=48...(15) HA3 GLY 57 - HG2 ARG 123 far 0 73 0 - 4.8-8.9 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.8-10.2 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.8-9.7 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 7.2-9.9 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 7.8-11.1 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.5-7.8 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 6.0-8.5 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 7.6-11.3 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 QB GLN 91 + HA LEU 87 OK 50 100 95 52 3.8-5.0 5.4/3204=27, 6.1/407=25, 3218/3.9=13 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.4-4.3 4.3=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.1-4.0 3.9=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 5.8-9.6 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.9-4.0 3.9=52, 348/2.1=48, 3.0/3091=43, 347/2.1=38...(16) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.7-8.7 HA ALA 95 - QD2 LEU 87 far 0 100 0 - 10.0-13.0 Violated in 14 structures by 0.37 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 2.9=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.1-9.4 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.4-9.3 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.6-10.6 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.1-3.1 3.1=100 HG LEU 73 +?HB3 LEU 73 OK 21 31 100 67 2.5-3.0 2.1/1781=56, 1935/191=23 QD2 LEU 93 - HB3 LEU 89 far 7 87 8 - 3.8-7.6 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 9 assignments used, quality = 0.97: * HA LEU 89 + QD2 LEU 89 OK 97 100 100 97 1.8-2.3 365=71, 2.9/3184=46, 364/2.1=45, 3.0/3198=24...(10) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.1-5.4 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 4.9-11.4 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.6-7.1 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 7.6-9.7 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 8.3-9.8 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.5-10.4 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.2-10.6 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.1-4.0 364=93, 856/2.1=84, 3.0/3196=47, ~3184=34...(7) QD PRO 38 - QD1 LEU 45 far 3 58 5 - 3.8-9.7 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.9-7.4 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 6.6-10.1 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.1-9.5 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 9.5-11.6 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 9.7-11.3 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.9-12.6 Violated in 7 structures by 0.07 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.0-3.7 3.7=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.2-8.4 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.6-10.7 HA GLN 82 - HG LEU 89 far 0 89 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 86 - HA GLN 82 far 2 81 3 - 4.4-9.3 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.6-7.8 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 6.5-7.7 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.1-9.4 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 93 far 2 100 3 - 4.5-6.0 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.5-3.7 389=100, 881/2.1=85, 877/2.1=70, 3.0/3285=63...(18) HA3 GLY 94 - HG LEU 93 far 10 100 10 - 3.6-7.2 HA LEU 84 - QG PRO 75 far 0 92 0 - 6.7-10.1 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.5-8.6 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-4.1 3.9=98, 881/2.1=86, 2.9/3271=76, 389/2.1=72...(17) HA3 GLY 94 - QD1 LEU 93 far 0 100 0 - 4.9-6.2 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.5-9.5 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 9.9-12.1 Violated in 1 structures by 0.01 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-3.0 391=97, 389/2.1=50, 877/2.1=48, 3332/3318=47...(20) HA3 GLY 94 - QD2 LEU 93 far 2 100 3 - 4.1-6.3 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.3-9.9 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 4.0-4.1 887/2.1=88, 3.8=86, 528/2.1=71, 2.9/3921=55...(13) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.8-7.5 Violated in 20 structures by 0.49 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 118 + QD2 LEU 118 OK 98 100 100 98 2.6-3.6 530=78, 528/2.1=42, 886/2.1=39, 2.9/3916=33...(13) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 4.9-8.4 HA3 GLY 57 - QD2 LEU 118 far 0 90 0 - 9.1-11.3 Violated in 20 structures by 0.48 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.6-3.7 528=100, 887/2.1=94, 886/2.1=77, 2.9/3912=65...(12) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.5 3.0=100 HA ARG 123 - HB3 LEU 122 far 5 90 5 - 4.2-5.1 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.8-3.8 565/2.1=94, 563=92, 933/2.1=83, 3.0/1324=79...(20) HA ARG 123 + HG LEU 122 OK 74 90 83 99 3.5-6.5 2.9/3989=56, 934/2.1=37, ~3992=34, 5.3/563=34...(18) HA GLN 107 - HG LEU 122 far 0 89 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.5-2.8 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 7.1-9.8 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 6.1-7.9 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.6-10.5 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 6.4-10.5 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-2.8 3.0=100 QG2 ILE 100 + HA LEU 96 OK 52 83 65 96 3.9-5.9 3465/931=59, 1609/3.8=56, 4.3/3367=34, 1614/3.8=30...(12) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 5.2-8.0 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.0-11.0 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.0-9.9 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-3.0 3.7=100 QB ALA 61 - HA LEU 96 far 2 85 3 - 5.4-6.2 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.6-3.0 3.7=100 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 6.5-8.5 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.7-3.9 3.8=100 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 5.4-7.2 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.7-7.8 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.2-9.4 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.7-2.1 3.8=67, 3.0/1189=44, 3.8/1751=37, 3.8/3327=34...(21) HD2 PRO 58 - QD2 LEU 96 far 2 71 3 - 4.2-5.7 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.6-9.2 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.9-4.1 565/2.1=81, 3.0/4014=69, 563/2.1=67, 4.0=64...(22) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.6-5.9 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.8-9.5 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.1-9.6 Violated in 20 structures by 0.61 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.0-3.5 565=91, 563/2.1=44, 933/2.1=42, 3.0/3991=28...(24) HA ARG 123 + QD2 LEU 122 OK 64 90 83 86 2.1-6.0 2.9/3992=24, 2.5/4039=21, 3.6/3079=16, ~3989=14...(18) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 6.7-11.0 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 6.9-10.2 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.9-11.8 HA2 GLY 110 - QD2 LEU 86 far 0 38 0 - 9.1-11.6 Violated in 1 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA2 GLY 94 far 0 100 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA2 GLY 57 far 0 71 0 - 6.2-7.1 HA GLU 60 - HA2 GLY 57 far 0 92 0 - 7.5-8.0 HA LEU 118 - HA2 GLY 57 far 0 90 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA2 GLY 39 far 0 100 0 - 6.8-7.8 HA ALA 43 - HA2 GLY 39 far 0 92 0 - 7.3-9.6 HA LEU 68 - HA2 GLY 39 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 5 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 92 97 98 97 5.1-6.2 41/42=88, 2068/46=75, 2070/110=8 HA LEU 96 - HA PRO 58 far 0 71 0 - 6.8-7.5 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.3-9.3 HA GLU 114 - HA PRO 58 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 - HA PRO 58 far 11 90 13 - 5.0-6.8 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 7.5-8.3 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.0-7.7 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.8-8.6 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.2-7.4 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 8.7-11.9 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 9.0-10.8 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 9.2-20.7 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.1-9.1 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 8.5-10.3 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.7 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.7-9.8 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD2 PRO 58 OK 62 98 65 97 3.3-6.1 2.1/2145=49, ~2156=39, ~2140=29, ~2131=29...(11) QG GLU 54 - HD2 PRO 58 far 5 100 5 - 4.5-7.5 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 5.8-6.8 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 ARG 70 - HA PRO 75 far 9 93 10 - 5.2-8.8 QD ARG 74 - HA PRO 75 far 9 89 10 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 12 structures by 0.14 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 8 structures by 0.14 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 79 99 80 100 2.4-5.0 2.5/2688=57, 2.5/2678=53, 2573/2680=43, 2583=42...(16) QB GLU 76 - HD3 PRO 75 far 17 100 18 - 4.5-6.1 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 6.8-10.2 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 + HA PRO 109 OK 70 92 98 78 4.9-5.4 6.1=44, 7.6/3693=22, 8.0/3711=19, 6.5/473=16...(7) HG LEU 89 - HA PRO 109 far 0 89 0 - 6.5-9.3 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 9 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 97 99 100 99 4.7-4.8 5.4=47, 567/3804=45, 3837/3745=41, 3.6/3803=40...(11) HA LEU 62 - HA PRO 112 far 0 71 0 - 5.7-7.0 HA GLU 81 - HA PRO 112 far 0 65 0 - 7.0-10.9 HA3 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.0 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.8-10.1 HA2 GLY 94 - HA PRO 112 far 0 87 0 - 9.2-10.9 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.4-10.9 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 112 far 4 78 5 - 4.1-7.9 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.2-5.9 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.6-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.6-8.1 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG LEU 84 - HA PRO 112 far 0 100 0 - 8.6-11.9 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 9.1-10.8 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.2-12.2 Violated in 2 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 2 71 3 - 4.1-5.4 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-7.4 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 7.1-9.2 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.2-8.3 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 9.1-10.7 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.7-6.6 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.8-7.0 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 7.6-9.8 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.7-8.5 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 5.4-8.0 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.5-6.5 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.7-9.3 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 8.2-10.6 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 9.0-11.0 HB3 SER 79 - HG2 PRO 112 far 0 89 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3744/3776=60, 3.6/3814=39, 3746/3747=38...(10) HA GLN 82 - HG3 PRO 112 far 0 65 0 - 5.3-7.9 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.5-6.4 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.8-10.0 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.3-9.4 HB3 SER 79 - HG3 PRO 112 far 0 89 0 - 8.8-12.3 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 9.4-11.3 Violated in 20 structures by 0.04 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.0-10.4 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.6-14.3 HB VAL 104 - HA PRO 126 far 0 90 0 - 8.6-16.7 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 - HA PRO 126 far 10 98 10 - 4.7-5.5 QB GLU 99 - HA PRO 126 far 10 78 13 - 4.2-13.7 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 4.1-5.4 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.9 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 5.6-15.4 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 8.1-18.2 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 9.5-20.8 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 poor 11 90 33 36 3.5-6.6 ~3152=22, 7.3=9, 586/2.2=6, ~3704=4 HA VAL 104 - QG PRO 126 far 0 71 0 - 6.9-16.5 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.7-6.5 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 6.0-10.3 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 6.7-8.7 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 7.4-8.8 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.3-9.8 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.6-10.8 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.2-11.9 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.3-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.72: * HG3 PRO 98 + HA PRO 98 OK 72 100 100 72 4.0-4.0 3.8=62, 3403/4.5=12, 3401/5.0=10, 7.2/3435=8 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-5.6 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.7-8.1 Violated in 20 structures by 0.74 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.1-9.5 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.1-10.1 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.8-11.2 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.2-12.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.3-5.6 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 5.3-6.7 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 7.6-9.9 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.7 2.5=100 HA GLU 54 - HA PRO 97 far 0 95 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 5 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 90 97 95 98 5.4-6.4 3.4/1190=74, ~3444=45, ~3445=44, 7.5=39...(7) HG3 GLN 101 + HA PRO 97 OK 76 87 88 100 3.7-6.7 1.8/3518=98, 4094/4.5=48, 4090/6.0=44, 4092/6.4=40...(7) HB2 GLN 101 + HA PRO 97 OK 74 78 98 96 3.8-5.7 2.9/3518=87, 3506/6.4=35, 3507/6.4=31, 3316/6.0=21...(6) QB GLU 54 - HA PRO 97 far 0 89 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.6-4.7 4.6=100 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 QG GLU 54 - HA PRO 97 poor 17 83 20 - 5.5-8.7 HB VAL 119 - HA PRO 97 far 0 93 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.97: * HD3 ARG 44 + HA ARG 44 OK 97 100 98 99 2.7-4.8 5.4=61, 1.8/1150=59, 706/2.9=53, ~705=38...(11) HB2 CYS 69 - HA ARG 44 far 12 99 13 - 4.7-7.1 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.3-9.2 Violated in 12 structures by 0.08 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.3-5.4 5.4=98, 1.8/1149=95, 705/2.9=71, ~706=59...(12) QD ARG 74 - HA ARG 44 far 0 96 0 - 8.3-10.2 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 9.2-12.0 Violated in 1 structures by 0.01 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 QD1 LEU 73 - HA ARG 44 far 12 93 13 - 4.5-8.1 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 poor 12 95 33 40 3.1-8.3 3.1/2497=15, 3.1/2507=14, 2524/1843=10, 800/5.4=7 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-3.7 3.9=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.9 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.8-12.3 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.92: * HA ARG 46 + QD ARG 46 OK 90 100 100 90 1.9-3.8 4.2=51, 3.0/661=45, ~664=28, ~1961=23...(6) HA ILE 100 + QD ARG 103 OK 27 53 60 86 2.4-5.0 3548/2.5=33, 4005/4007=24, 3455/3.3=23, 3549/2.5=18...(15) QA GLY 127 - QD ARG 103 far 2 90 3 - 4.1-11.8 QA GLY 106 - QD ARG 103 far 1 55 3 - 4.1-7.3 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.6-9.2 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.8-8.9 HA GLN 71 - QD ARG 46 far 0 100 0 - 8.3-11.7 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.6-12.7 Violated in 2 structures by 0.01 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.9-3.8 1185=91, 744/2.9=50, 2.5/1350=35, ~747=34...(7) Violated in 1 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 6.2-8.7 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.7-8.7 QB LEU 84 - HA ARG 48 far 0 65 0 - 8.5-10.5 HG LEU 86 - HA ARG 48 far 0 76 0 - 9.1-13.4 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.1 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.2-6.3 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.5-8.1 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.5-9.2 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.1 3.4=100 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-3.8 1173=100, 2.9/744=53, 1350/2.5=38, ~747=36...(7) HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.97: * HD3 ARG 70 + HA ARG 70 OK 95 100 95 100 2.3-4.7 1.8/214=77, 3.0/1193=58, 3.0/213=49, 2567/2996=42...(15) HD3 PRO 75 + HA ARG 70 OK 49 93 53 100 2.4-6.1 2688=73, 1.8/2687=64, 2680/2996=47, 2704/314=40...(12) Violated in 8 structures by 0.04 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.5-4.2 3.8=97, 2.5/2581=88, 213/1.8=62, 214/3.0=57...(15) Violated in 3 structures by 0.06 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-4.2 1193=96, 2581/2.5=87, 1.8/213=61, 3.0/214=56...(15) QB LEU 84 + HA ARG 70 OK 26 97 30 89 3.0-5.7 2.3/2996=74, ~2573=32, ~990=23, 3005/6.1=17 QE MET 83 - HA ARG 70 poor 17 60 53 53 3.1-5.5 1636/2996=33, 996/314=16, 1897/1904=8, 1641/2688=7 ?HB3 LEU 73 - HA ARG 70 poor 17 29 58 - 2.3-5.6 QD LYS 80 - HA ARG 70 far 0 100 0 - 4.7-8.3 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.5-12.1 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.8-12.1 Violated in 2 structures by 0.01 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.7-4.0 4.2=95, 1.8/272=71, 2831/3.0=52, ~2816=50...(17) HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.5-9.7 Violated in 1 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 5.4-11.0 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.4-10.6 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.4-12.3 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 6.5-8.2 HB VAL 104 - HA ARG 123 far 0 99 0 - 8.6-11.3 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.8 4034=91, 1.8/1232=72, 2.5/1235=48, 4044/2.9=43...(13) HB2 LEU 122 - HA ARG 123 far 3 68 5 - 4.1-5.7 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.8-6.4 HB ILE 100 - HA ARG 123 far 0 99 0 - 5.7-9.4 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.8-8.2 Violated in 5 structures by 0.05 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.6 4033=80, 1.8/1231=69, 2.5/1235=46, 4043/2.9=41...(14) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 5.5-8.8 Violated in 8 structures by 0.10 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-4.3 4.2=81, 1232/2.5=77, 1231/2.5=76, 2.9/612=47...(15) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.0-7.4 HA ALA 61 - QD ARG 123 far 0 97 0 - 8.7-11.3 Violated in 8 structures by 0.04 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 4 76 5 - 3.6-7.1 HB ILE 100 - HA ARG 124 far 0 90 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.7-4.3 4.4=95, 573/2.1=92, 3.0/4051=87, 3.0/4052=86...(8) Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.9-4.3 2653=99, 2.1/1265=96, 1270/3.0=85, 994/3.0=41...(7) HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 1.9-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.93: * QG ARG 74 + HA ARG 74 OK 93 100 100 93 2.0-3.1 3.4=80, 2.1/2653=40, ~1270=22, ~994=11...(6) QB ALA 43 - HA ARG 74 far 0 76 0 - 7.4-8.5 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.2 3.2=100 QE MET 83 - QD ARG 74 far 2 73 3 - 4.1-6.5 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.0-10.5 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 8.7-12.5 HG LEU 87 - QD ARG 74 far 0 97 0 - 9.1-11.4 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ARG 74 + QD ARG 74 OK 97 100 100 97 1.9-3.3 3.2=91, 3.0/2653=33, ~1265=22, 4.0/994=16...(6) QB ARG 46 - QD ARG 74 far 0 100 0 - 9.6-11.9 Violated in 1 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 1.9-3.5 3636=91, 1.8/3635=83, 3640/3634=57, 3643/3.0=43...(7) HD3 ARG 108 - HA GLN 107 far 5 61 8 - 4.9-7.3 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 1.9-3.3 3635=100, 1.8/1273=88, 3639/3634=75, ~3643=33...(7) HD2 ARG 108 - HA GLN 107 far 8 61 13 - 5.1-6.7 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.0-7.5 QD ARG 103 - HA GLN 107 far 0 33 0 - 6.2-10.0 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.6-10.8 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 9.1-11.2 QD ARG 46 - HA ALA 61 far 0 60 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 poor 18 61 43 68 4.1-6.0 6.2=25, 1.8/3648=22, 2.5/3633=21, ~468=10...(9) HG LEU 89 - HA ARG 108 far 0 78 0 - 7.0-9.0 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 64 92 88 80 4.1-4.6 ~501=28, 5.7=28, ~1247=27, ~3706=25...(8) HB2 ARG 108 + HA GLN 107 OK 22 61 58 64 4.2-5.9 3648=23, 2.5/3633=19, 1.8/3647=14, ~468=9...(10) HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-6.6 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 6.3-7.9 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.1-8.6 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.2-10.4 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.1 3.4=100 QG ARG 108 - HA GLN 107 poor 18 61 48 63 3.8-6.1 3633=25, 2.5/3648=16, 2.5/3647=11, 3632/7.9=9...(10) QB ALA 63 - HA ALA 61 far 0 53 0 - 4.7-5.1 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.0-10.3 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.1-11.1 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 8.5-11.7 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.7-9.8 HB2 LEU 96 - HA ARG 108 far 0 90 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.1-7.0 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.4 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.4-5.1 4.6=100 HA LEU 62 - HD3 ARG 66 far 8 85 10 - 4.4-7.7 HA LYS 80 - HD3 ARG 66 far 7 97 8 - 5.2-11.0 HA LYS 80 - HD2 ARG 78 far 5 66 8 - 4.9-9.9 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 6.9-9.5 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.9-5.5 4.6=100 HA LEU 62 + HD2 ARG 66 OK 54 85 68 95 4.4-7.3 5.4/2422=50, 211/940=31, 2417/2.5=31, 2369/8.4=24...(12) HA LYS 80 - HD2 ARG 66 far 5 97 5 - 5.7-11.2 HA LYS 80 - HD2 ARG 78 far 5 63 8 - 4.9-9.9 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 6.6-10.8 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.4-5.1 4.6=100 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.8-8.3 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 6.9-9.5 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.1-8.5 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 7.3-9.0 Violated in 2 structures by 0.01 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.9-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-3.9 2203=100, 1.8/2204=72, 2219/2.9=54, 2220/3.6=40...(17) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 6.2-9.8 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.5-13.4 Violated in 8 structures by 0.08 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 43 57 95 79 2.1-4.0 3.3/2593=27, 989/196=24, 3.3/2591=23, 2.5/2596=22...(7) QG PRO 75 - HA GLU 67 far 0 74 0 - 6.2-9.4 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-3.6 2226=89, 1.8/2227=54, 2239/3.0=40, ~138=32...(16) HG2 GLU 67 + HA GLU 67 OK 68 70 100 97 2.6-3.9 4.0=58, 1.8/191=51, 950/3.0=37, ~2468=25...(10) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.3-10.0 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 9.6-13.8 Violated in 1 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.8-3.9 1339=100, 159/1.8=66, 3.0/2335=64, 3.0/2334=64...(15) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.8-6.9 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 5.6-9.0 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.1-8.6 Violated in 19 structures by 0.45 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.9 159=100, 1339/1.8=80, 2.9/907=59, ~2335=39...(18) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.9-6.0 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.1-8.4 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 6.6-9.1 Violated in 1 structures by 0.01 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-3.9 1336=97, 1.8/159=65, 2335/3.0=63, 2334/3.0=63...(14) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.1-8.6 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.2-10.0 Violated in 19 structures by 0.48 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-3.0 3.0=86, 2335/1339=40, 910/2.9=40, 3.0/159=34...(16) QB GLU 67 + HA GLN 64 OK 61 85 98 73 1.8-3.6 2466=33, 2.5/2454=26, 2.5/2453=26, 951/9.0=17...(7) QG GLU 53 + HA TYR 52 OK 48 63 98 78 3.1-3.3 2093/3.6=29, 2084=24, 2088/3.7=19, 2089/69=18...(8) HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.1-6.3 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.5-9.4 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.1-8.8 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 7.2-9.1 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.0-9.5 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.7-8.5 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 2 92 3 - 3.9-6.3 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.6-6.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.2-7.4 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.8-8.6 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.5-3.8 1.8/1355=57, 3.9=51, 2628/3.0=41, 2626/3.6=27...(7) QG GLN 82 + HA GLN 82 OK 53 59 100 91 2.1-3.3 3.3=83, 1056/2.9=43, ~1354=3, 1052/6.4=3 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 5.6-9.7 QB GLU 90 - HA GLN 82 far 0 40 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 8 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.5-3.8 1348=64, 1355/1.8=61, 3.0/2628=44, 3.6/2626=29...(7) HA GLN 82 + QG GLN 82 OK 65 67 100 96 2.1-3.3 3.3=92, 2.9/1056=46, ~305=7, ~1348=4 HB3 SER 79 + QG GLN 82 OK 31 86 100 36 1.9-3.1 326/2934=31, 2846/7.1=8 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.9-10.1 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.4-10.1 HB3 SER 111 - QG GLN 82 far 0 91 0 - 7.4-11.2 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.5-13.4 HA PRO 112 - QG GLN 82 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.4-3.8 221=99, 3.0/271=58, 1348/1.8=54, 3.6/2622=34...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.8-9.1 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.8-13.3 Violated in 7 structures by 0.03 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.8-5.9 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 13 85 15 - 3.2-4.9 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.1-7.1 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.6-3.9 4.0=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.4-3.4 4.0=100 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 99 2.2-3.0 3.0=99 HA3 GLY 57 - HB2 GLU 60 far 5 97 5 - 3.8-5.9 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.5-7.9 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.5-7.3 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.1-8.0 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.7 2907=95, 1.8/2906=63, 1051/3.0=42, 1058/3.6=40...(15) HG3 GLU 113 - HA GLU 81 far 2 100 3 - 3.8-10.3 HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.1-6.7 Violated in 8 structures by 0.05 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.47: HB2 PHE 92 + HA LEU 89 OK 47 56 100 85 2.4-3.3 4.0/2935=37, 2.4/3192=33, 473/3.0=31, 1158/6.4=23...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.1-6.6 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 3.6-3.8 3.7=96, 326/1.8=83, 3.0/3037=52, ~1085=37...(8) Violated in 18 structures by 0.08 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.6-3.8 326=100, 1389/1.8=70, 3.0/1085=48, ~3037=30 HA GLU 85 - HG2 GLU 81 far 2 65 3 - 3.8-8.9 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 5.7-12.9 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 9.4-14.2 HA LEU 68 - HG2 GLU 81 far 0 64 0 - 9.7-15.6 Violated in 20 structures by 0.20 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 6.8-11.3 Violated in 20 structures by 3.75 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.6-3.8 4.0=100 HA PHE 92 + HG2 GLN 91 OK 55 76 78 93 4.1-6.2 3229/3214=43, 3230/3213=38, 6.8=37, 1407/1.8=33...(7) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.6-8.6 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 7.9-9.1 Violated in 20 structures by 3.25 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.1-3.7 4.0=100 HA PHE 92 + HG3 GLN 91 OK 71 76 98 96 2.9-5.7 3229/3216=46, 5.8/1155=41, 3230/3215=41, 6.8=37...(8) HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.9-10.2 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 + HA GLN 91 far 0 99 0 - 8.7-9.9 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 9.0-10.7 Violated in 20 structures by 3.14 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.7-3.4 3.4=97, 3.6/3450=34, 3.0/1192=29, 6.1/1613=15...(12) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.7-6.5 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.4-8.0 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 8.9-12.7 Violated in 3 structures by 0.01 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-3.2 3.3=100 QA GLY 106 - QG GLN 105 far 12 78 15 - 2.9-5.4 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.5-8.5 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.8-9.1 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.1-10.5 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 9.4-10.8 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.6-11.5 QA GLY 127 - QG GLN 105 far 0 99 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.2-3.4 3.4=100 HA ARG 108 + QG GLN 107 OK 27 96 43 67 3.6-6.1 468/2.1=20, 6.1=18, 6.5/1232=15, 3617/8.9=10...(11) HA LEU 122 - QG GLN 107 far 0 89 0 - 6.2-9.1 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.0-12.1 HA ARG 123 - QG GLN 107 far 0 100 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.8 3.6=100 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.7-6.2 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 6.3-10.2 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 7.1-11.2 HA3 GLY 110 - HG2 GLU 113 far 0 81 0 - 7.7-11.1 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 8.5-13.6 Violated in 4 structures by 0.01 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.7 491=98, 3.0/3851=59, 3.0/3850=59, 2.9/1267=49...(18) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.2-6.6 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 6.7-11.0 HA3 GLY 110 - HG3 GLU 113 far 0 81 0 - 7.3-11.5 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 7.6-12.8 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 8.0-14.4 Violated in 15 structures by 0.17 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.4-2.6 3.0=100 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 5.2-8.3 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 5.2-9.8 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.4-6.6 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 5.6-10.6 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 6.4-9.7 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.3-7.4 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 8.5-10.6 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.5-12.9 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 9.5-11.9 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 9.8-12.5 HA3 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.8-10.7 HA3 GLY 110 - HB3 GLU 81 far 0 32 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.6-3.8 504=100, 502/1.8=77, 3.0/3869=53, 3.6/3870=36...(8) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 8.0-9.9 Violated in 12 structures by 0.16 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.5-3.9 502=100, 504/1.8=76, 3.0/3864=48, 3.6/3865=35...(10) HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.5-7.5 HA LEU 96 - QG GLU 54 far 0 79 0 - 4.8-8.0 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.0-8.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 9.0-10.6 Violated in 8 structures by 0.13 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.2-5.6 QB GLN 107 - HA GLU 125 far 0 100 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 5.8-10.1 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 7.7-12.1 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~606=50...(6) QB GLU 99 - HA GLU 125 far 0 95 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.7-7.1 HA3 GLY 57 - HB3 GLU 53 far 0 71 0 - 6.6-8.7 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 67 + QB ARG 70 OK 49 64 98 78 2.1-4.0 2593/3.3=26, 2596/2.5=22, 2481/4.0=21, 2591/3.3=19...(7) HA THR 56 - HB2 GLU 53 far 2 83 3 - 4.1-7.2 HA3 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.4-8.8 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HB ILE 100 - HA GLU 53 far 0 73 0 - 7.6-9.9 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.3-13.4 HB ILE 100 - HA ALA 117 far 0 70 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.1-2.1 1521=95, 2.0/1522=30, 1497/3.0=24, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.5 1530=83, 1521/3.0=81, 1497/1.8=74, ~1498=44...(8) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.73: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.6-5.0 2.0/1476=92, 1498/1.8=87, ~1497=71, ~1529=67...(11) HB3 PRO 38 + HB3 ASP 37 OK 22 99 23 100 5.3-6.6 2.9/1476=81, ~1498=60, ~1497=58, ~1529=55...(11) HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 6.5-11.5 Violated in 9 structures by 0.02 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 7 95 8 - 4.4-11.5 Violated in 19 structures by 3.71 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.88: HA ALA 117 + HB3 ASP 120 OK 88 97 93 98 3.1-4.8 3900/1.8=71, 3899=53, 2.1/1487=50, ~1490=34...(7) HA3 GLY 57 - HB3 ASP 120 far 8 76 10 - 4.1-6.6 HA THR 56 - HB3 ASP 120 far 0 78 0 - 8.5-10.9 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 8.9-11.0 Violated in 16 structures by 0.33 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.90: HG2 PRO 58 + HB3 ASP 120 OK 85 96 100 89 1.9-3.9 1489/1.8=74, 1536=28, 805/1494=19, 1755/1488=15 HB VAL 119 + HB3 ASP 120 OK 35 81 45 96 3.9-6.5 2.1/1488=53, 4.5/1494=47, ~1491=37, ~1761=32...(9) QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.0-11.2 Violated in 2 structures by 0.01 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.57: QB ALA 117 + HB3 ASP 120 OK 57 100 58 100 4.4-6.1 2.1/1485=88, 1490/1.8=75, ~3900=62, ~1492=60...(10) HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 9.1-12.8 Violated in 20 structures by 0.89 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + HB3 ASP 120 OK 96 96 100 100 2.8-5.0 1491/1.8=76, 806/1494=74, 1761/3.0=72, 3978/1323=38...(11) Violated in 4 structures by 0.06 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.74: HG2 PRO 58 + HB2 ASP 120 OK 74 99 100 74 2.0-4.1 1486/1.8=53, 805/1496=20, 1755/1491=17, 1317/1495=13 HB VAL 119 - HB2 ASP 120 poor 18 90 20 - 4.0-6.7 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.7-11.3 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.5-13.0 Violated in 5 structures by 0.03 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.2-5.2 2.1/3900=90, 1487/1.8=80, ~1485=64, ~3899=62...(8) Violated in 18 structures by 0.47 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.7-5.1 1488/1.8=83, 1761/3.0=75, 3981/1496=73, 3957=42...(11) Violated in 13 structures by 0.13 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.6-3.8 3900=97, 1485/1.8=75, 2.1/1490=50, ~1487=37...(8) HA3 GLY 57 - HB2 ASP 120 far 0 76 0 - 4.8-7.2 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.2-11.5 HA THR 56 - HB2 ASP 120 far 0 78 0 - 9.3-11.6 Violated in 8 structures by 0.04 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.7-4.2 1495/1.8=74, 597/1494=63, 4.6=56, 592/1323=37...(12) H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.8-10.0 Violated in 8 structures by 0.08 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.1-3.0 804/1.8=73, 4.1=50, 597/1493=38, 806/1488=24...(11) H ALA 55 - HB3 ASP 120 far 0 100 0 - 9.2-12.5 Violated in 1 structures by 0.01 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 2.7-3.8 1493/1.8=75, 597/1496=60, 4.6=57, 1320/1490=32...(12) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.8-10.2 H GLY 128 - HB2 ASP 120 far 0 60 0 - 9.7-19.5 Violated in 2 structures by 0.01 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 99 2.2-3.1 1494/1.8=73, 804=65, 597/1495=39, 625/3900=34...(12) H ALA 55 - HB2 ASP 120 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.2 1529=81, 1475/3.0=80, 1530/1.8=68, 2.0/1498=58...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.7 2.0/1497=87, ~1476=61, ~1530=59, ~1475=57...(13) HB3 PRO 38 - HB2 ASP 37 far 5 99 5 - 5.3-6.7 HB2 GLU 41 - HB2 ASP 37 far 2 81 3 - 4.8-10.6 Violated in 8 structures by 0.05 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA3 GLY 39 OK 100 100 100 100 1.9-3.7 1555=96, 1.8/1556=79, 1506/1.8=70, 641/2.9=49...(18) Violated in 14 structures by 0.11 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.97: HG2 PRO 40 + HA3 GLY 39 OK 96 96 100 100 4.1-5.4 2.3/1556=97, 2.3/1501=95, ~1557=71, ~1505=70...(19) HB2 PRO 38 + HA3 GLY 39 OK 38 96 40 100 4.4-6.0 5.2=75, 1.8/1503=61, 1517/1504=50, ~640=44...(13) Violated in 1 structures by 0.01 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.83: HB3 PRO 38 + HA3 GLY 39 OK 77 100 78 100 3.9-5.8 5.2=69, 1509/1.8=49, 2.2/803=41, ~640=41...(13) HB2 GLU 41 + HA3 GLY 39 OK 27 68 45 88 4.9-6.6 5.6/1504=39, 5.8/1511=32, 736/6.6=26, 8.1/1501=18...(8) Violated in 3 structures by 0.01 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA3 GLY 39 OK 99 100 100 99 2.8-4.8 1510/1.8=72, 646/2.9=57, 1517/5.2=36, 1526/5.9=34...(12) Violated in 9 structures by 0.10 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA2 GLY 39 OK 81 81 100 100 2.2-3.3 3.7=86, 1.8/1506=71, 1556/1.8=65, ~1501=47...(16) Violated in 1 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA2 GLY 39 OK 99 99 100 100 1.9-3.5 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(15) Violated in 2 structures by 0.01 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.1 2.9/1505=91, 2.9/1506=91, 1511/1.8=77, 5.5=75...(15) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.3-8.2 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.8-11.6 Violated in 5 structures by 0.04 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 100 100 100 100 4.1-5.5 2.3/1505=95, 2.3/1506=95, ~1556=76, ~1501=72...(16) HB2 PRO 38 + HA2 GLY 39 OK 25 100 25 100 5.3-6.4 5.2=79, 1.8/1509=52, 1517/1510=51, ~1503=47...(13) Violated in 5 structures by 0.06 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.84: HB3 PRO 38 + HA2 GLY 39 OK 69 100 70 99 3.9-6.4 5.2=62, 1503/1.8=55, ~640=38, ~1534=32...(13) HG3 PRO 40 + HA2 GLY 39 OK 48 60 80 100 4.1-5.5 2.3/1505=89, 2.3/1506=89, ~1556=67, ~1501=63...(16) HB2 GLU 41 - HA2 GLY 39 far 1 57 3 - 5.2-7.1 Violated in 3 structures by 0.01 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA2 GLY 39 OK 99 100 100 99 4.0-5.3 1504/1.8=83, 646/2.9=62, 1517/5.2=40, 1526/5.9=38...(11) Violated in 12 structures by 0.22 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.3 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(20) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.5-8.4 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.4-11.0 Violated in 14 structures by 0.07 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 42 + HB2 PRO 38 OK 94 99 98 97 2.6-5.1 1526/2.2=84, 646/3.9=49, 1504/5.2=38, 1510/5.2=36 Violated in 11 structures by 0.20 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 8.0-15.2 Violated in 20 structures by 7.63 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.98: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 2.9-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 33 87 43 90 3.6-4.5 3177/2266=22, ~1129=19, 856/3793=19, ~3787=18...(14) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 6.3-8.1 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.4-7.2 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 7.5-9.9 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.7-8.1 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.7-9.4 Violated in 16 structures by 0.11 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.1-2.1 1475=100, 1522/2.0=32, 3.0/1497=25, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 4.0-4.0 1475/2.0=95, 4.8/3=39, 5.2=38, ~1497=32...(12) Violated in 20 structures by 0.23 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.9-10.9 HA LEU 87 - HG LEU 68 far 0 61 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 poor 14 90 28 58 1.9-5.2 2485/2.1=34, ~2505=15, 166/2.1=13, ~178=5...(7) QD PRO 38 - HG LEU 68 far 0 99 0 - 7.9-16.4 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 far 5 97 5 - 3.3-6.4 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.7-7.4 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 5.7-7.9 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 6.7-16.4 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.81: QB ALA 42 + QG PRO 38 OK 81 100 100 81 2.0-3.8 1517/2.2=55, 646/4.8=30, 1504/5.9=23, 1510/5.9=22 QB ALA 42 - HG LEU 68 far 0 99 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.1-10.8 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 6.5-10.7 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 6.5-11.3 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.8-9.7 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 7.0-14.3 HB3 LYS 80 - HG LEU 68 far 0 64 0 - 9.6-14.5 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 12 assignments used, quality = 0.39: QB ALA 43 + HG LEU 68 OK 39 99 48 82 2.9-6.8 1633/2.1=68, ~1582=38, ~806=7, ~800=5 QB ALA 43 - QG PRO 38 poor 20 100 20 - 3.2-7.1 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.4-8.2 HG LEU 45 - QG PRO 38 far 0 100 0 - 5.4-11.4 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.8-9.6 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.8-13.6 QG ARG 74 - QG PRO 38 far 0 68 0 - 8.1-12.7 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.7-10.5 QG ARG 74 - HG LEU 68 far 0 66 0 - 8.8-11.5 QG ARG 48 - QG PRO 38 far 0 99 0 - 9.0-13.4 HG2 LYS 80 - HG LEU 68 far 0 96 0 - 9.5-15.6 Violated in 14 structures by 1.14 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.2 1497=100, 3.0/1475=87, 1.8/1476=78, 1498/2.0=67...(8) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.5 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(8) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 6.6-16.9 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.4-8.5 Violated in 3 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 5.9-10.2 HG LEU 68 - QD PRO 38 far 0 99 0 - 7.9-16.4 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-2.8 5.0=84, 645/2.0=57, 643/1476=49, 642/4.4=48...(13) H CYS 69 - QD PRO 38 far 0 99 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 poor 17 60 28 - 3.0-6.7 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.3-10.8 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 65 81 100 80 1.9-3.9 1.8/1489=55, 1486=35, 1494/805=17, 1488/1755=12 HB3 TRP 72 - HG2 PRO 40 poor 17 73 23 - 3.6-7.1 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.0-10.2 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 7 73 10 - 4.1-6.5 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.9-7.1 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 7.7-14.0 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 7.7-10.5 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 40 + HG3 PRO 40 OK 98 99 100 99 3.9-4.0 3.8=93, 1547/1.8=71, 51/222=44, 3.6/1562=38 Violated in 20 structures by 0.25 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76, 51/221=42, 3.6/1566=31...(6) Violated in 20 structures by 0.03 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.44: HB2 ASP 37 + HD3 PRO 40 OK 44 76 75 78 4.2-8.4 642/641=50, 7.8/1501=21, 7.8/1554=21, 1498/7.4=17 HB3 TRP 72 - HD3 PRO 40 far 5 99 5 - 5.2-7.4 Violated in 18 structures by 1.01 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.2-8.4 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 5.3-7.5 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.5-8.7 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 7.1-8.2 Violated in 20 structures by 1.28 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 9 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 26 48 75 71 2.0-5.0 4.4=39, 3.4/4083=27, ~4082=24, 1332/4.8=9 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 4.2-4.4 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.9-8.8 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.1-8.3 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 8.1-16.1 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.6-17.5 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 9.3-17.7 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.5 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(15) Violated in 1 structures by 0.01 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.7 1501=100, 1556/1.8=80, 1.8/1554=72, 2.9/641=50...(18) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.1-8.6 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.2-9.3 Violated in 14 structures by 0.08 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.3-3.1 3.7=66, 1.8/1557=63, 1501/1.8=62, ~1506=39...(17) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-8.4 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-3.3 3.7=83, 1.8/1556=79, 1554/1.8=69, ~1501=46...(16) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 5.6-15.0 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 8.2-10.1 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.9-16.6 Violated in 1 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.9 1560/1.8=79, 1562/2.3=74, 5.6=60, 1566/2.3=52...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.8-4.2 641=98, 2.9/1501=86, 2.9/1554=84, 1561/1.8=79...(18) Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.8 1558/1.8=79, 1562/2.3=74, 5.6=60, 1566/2.3=53...(12) H ARG 124 - HD2 PRO 126 poor 15 48 30 - 4.1-7.3 H GLY 121 - HD2 PRO 126 far 0 68 0 - 5.9-12.5 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.8-9.9 H VAL 104 - HD2 PRO 126 far 0 68 0 - 9.1-15.7 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.5-5.0 641/1.8=93, 4.8=92, 2.9/1556=89, 2.9/1557=86...(18) Violated in 6 structures by 0.07 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 2.2-4.2 5.0=76, 3.6/1546=71, 1558/2.3=70, 1560/2.3=69...(11) H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 0 58 0 - 6.8-7.4 Violated in 20 structures by 2.73 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.2-4.1 1562/1.8=73, 5.0=69, 3.6/1547=66, 1558/2.3=60...(12) H GLY 121 + HG2 PRO 58 OK 34 99 38 91 4.6-6.2 1495/1489=57, 1493/1486=38, 1317=34, 597/805=31...(6) H LEU 73 - HG2 PRO 40 far 0 68 0 - 5.8-8.0 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.6-8.7 H VAL 104 - HG2 PRO 58 far 0 99 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.94: HD1 TRP 72 + QB PRO 40 OK 94 99 95 100 1.8-5.7 221/2.2=94, 51/2.2=91, 222/2.2=83, 52/4.8=45...(10) Violated in 4 structures by 0.12 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.1-3.4 3.7=100 H ARG 70 - QB PRO 40 far 0 100 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.9-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.2-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 96 100 100 96 3.2-3.8 664/1584=64, 127/3.6=47, ~1627=33, 1653/2.1=31...(7) H ARG 46 + HA ALA 42 OK 76 95 85 94 3.9-5.5 665/1583=59, 669/1581=47, 126/680=28, 127/6.4=22...(8) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 2.9=100 H ALA 43 + HA ALA 42 OK 79 83 100 95 3.4-3.5 3.6=73, 698/2.1=59, 1654/5.0=23, 129/5.4=15...(10) HE21 GLN 71 - HA ALA 43 far 0 97 0 - 4.9-9.6 H ALA 42 - HA ALA 43 far 0 100 0 - 5.0-5.4 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.96: H LEU 45 + HA ALA 43 OK 81 87 100 94 3.6-4.8 124/3.6=51, 680=43, 684/1584=42, 126/1576=29...(8) H LEU 45 + HA ALA 42 OK 76 79 100 97 3.2-3.7 685/1583=54, 688/1581=49, 680=44, 130/5.4=27...(10) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.91: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 65 66 100 99 3.7-4.7 121/3.6=64, 579/3.0=63, 134=47, 716/5.0=44...(14) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.92: QD ARG 46 + HA ALA 43 OK 81 84 98 98 1.9-4.2 2.1/1584=78, ~1627=52, 694/2.9=43, 661/1576=26...(7) QD ARG 46 + HA ALA 42 OK 61 92 78 86 3.2-7.0 1797/2.1=40, 694/3.6=39, 661/1576=20, 682/680=19...(8) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.2-11.5 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.3-11.6 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 9.4-12.2 HA LEU 73 - HA ALA 42 far 0 100 0 - 9.7-12.5 Violated in 1 structures by 0.02 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 45 + HA ALA 42 OK 90 94 100 96 1.8-3.8 1948=73, 3.1/1583=52, 1951/3.0=28, 2.1/36=21...(9) QD1 LEU 45 - HA ALA 43 far 10 99 10 - 3.5-6.7 Violated in 1 structures by 0.02 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.49: QD2 LEU 68 + HA ALA 43 OK 49 100 50 97 3.1-7.3 2504/2.1=90, ~1528=52, 2532/1576=21, 2507/5.4=12...(6) QD2 LEU 87 - HA ALA 43 far 0 60 0 - 6.0-10.2 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 6.9-10.7 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 7.7-11.4 Violated in 16 structures by 1.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.78: HB2 LEU 45 + HA ALA 42 OK 78 95 100 83 2.0-3.8 3.1/1581=55, 685/680=24, 665/1576=20, 3.0/36=18...(7) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.6-6.5 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.0-8.5 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.4-8.7 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 8.6-11.8 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.1-12.3 Violated in 5 structures by 0.03 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.85: QB ARG 46 + HA ALA 43 OK 85 99 100 86 2.2-3.7 1627/2.1=50, 2.1/1580=26, 664/1576=25, ~1653=22...(6) QB ARG 46 - HA ALA 42 far 2 93 3 - 4.1-6.6 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.4-13.9 Violated in 1 structures by 0.01 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.54: HG2 GLU 41 + HA ALA 42 OK 54 66 100 82 3.8-4.9 ~701=44, 6.7=38, 734/6.4=24, 26/6.1=24 HB2 PRO 38 - HA ALA 42 far 3 63 5 - 4.4-7.9 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.6-10.8 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.0-8.7 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-9.1 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.3-9.5 Violated in 9 structures by 0.01 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.97: QQG VAL 104 + HA ALA 102 OK 97 100 98 100 3.9-4.5 1211/2.9=64, 1219/513=64, 4.6/1587=51, 3578/5.4=38...(20) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.1-7.2 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.4-7.4 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.9-8.3 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.4-8.4 Violated in 11 structures by 0.06 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.97: QB GLN 105 + HA ALA 102 OK 97 99 100 97 2.3-3.2 2.1/1588=51, 1216/513=47, ~4097=33, 3.8/496=29...(11) HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.3-9.1 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.4-9.7 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 1.9-3.7 2.1/1587=86, 4097/2.1=76, 1215/513=56, 2.3/496=56...(10) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.5-6.5 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 9.0-9.9 Violated in 20 structures by 5.63 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.89: HE21 GLN 105 + HA ALA 102 OK 89 99 90 100 2.1-6.0 496=99, 2.3/1588=87, 3.8/1587=77, 1.7/497=75...(12) Violated in 10 structures by 0.32 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 - HA ALA 102 far 2 92 3 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.6-4.0 513=98, 1216/1587=77, 1218/2.1=69, 1219/1586=59...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 3.2-4.6 888/882=75, 2.1/1596=75, 166/158=62, 2361/1598=61...(13) Violated in 7 structures by 0.02 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.4-5.0 2.1/1595=74, 889/882=71, 4.0/1603=54, 2.1/2282=41...(11) Violated in 7 structures by 0.05 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 3.6-5.0 2.1/1598=91, 281/277=68, 272/266=62, 2374/1595=55...(10) Violated in 7 structures by 0.03 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 2.1-3.4 2.1/1597=51, 284/277=50, 271/266=49, 887/882=41...(14) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.4-8.2 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 8.2-9.9 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.89: QG2 VAL 119 + QB ALA 61 OK 67 93 75 95 4.4-5.4 3974/233=55, 250/244=52, 181/171=47, 3977/158=44...(7) HG LEU 65 + QB ALA 61 OK 66 83 80 99 3.8-5.9 2.1/1598=81, 2.1/1597=63, 270/266=44, 283/277=34...(8) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.3-9.3 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.3-11.6 Violated in 7 structures by 0.12 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.88: QG2 THR 56 + QB ALA 61 OK 88 93 95 99 2.4-5.0 1768=68, 894/2.9=50, 236/233=40, 248/244=39...(13) HB3 LEU 62 - QB ALA 61 far 9 89 10 - 3.9-5.4 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.5-7.4 Violated in 7 structures by 0.12 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QB ALA 61 far 0 97 0 - 5.9-7.0 QB ALA 115 + QB ALA 61 far 0 87 0 - 6.1-7.1 Violated in 20 structures by 2.50 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 2.6-3.4 2.1/1665=98, 3.9/233=78, 262/266=71, ~870=45...(10) Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 8 assignments used, quality = 0.81: HA LEU 62 + QB ALA 61 OK 81 81 100 100 3.7-3.9 3.0/882=84, 4.6=83, 2368/1598=51, 4.0/1596=48...(13) HD3 PRO 58 - QB ALA 61 far 7 95 8 - 5.1-5.8 HA GLU 54 - QB ALA 61 far 2 60 3 - 5.2-6.0 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 5.8-7.2 HA GLU 113 - QB ALA 61 far 0 100 0 - 7.3-9.0 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.4-9.3 HA2 GLY 94 - QB ALA 61 far 0 93 0 - 8.8-9.6 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.93: HA GLN 59 + QB ALA 61 OK 76 96 80 100 4.9-5.4 877/882=75, 3.6/1671=62, 5.4/1605=44, 2196/1596=44...(17) HA PHE 92 + QB ALA 61 OK 69 71 100 97 3.7-4.8 84/266=53, 3230/1598=47, 3240/277=38, 5.6/158=36...(10) HA PRO 112 - QB ALA 61 far 0 96 0 - 6.6-8.1 HA GLN 91 - QB ALA 61 far 0 100 0 - 7.6-8.8 Violated in 1 structures by 0.01 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.96: HA PRO 58 + QB ALA 61 OK 96 100 100 96 2.1-2.5 46/233=52, 42/244=43, 872/2.9=36, 875/882=30...(11) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.61: HG3 GLU 60 + QB ALA 61 OK 61 63 100 97 4.1-4.6 4.8/1671=39, 2229/1600=36, 3.0/1607=31, ~891=30...(13) HB VAL 88 - QB ALA 61 far 0 100 0 - 7.8-9.7 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.6-10.1 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 10.0-13.3 Violated in 20 structures by 0.25 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 8 assignments used, quality = 0.93: QG GLU 53 + QB ALA 61 OK 81 96 100 85 2.8-3.9 2078/1600=40, 2088/244=36, 2087/233=28, 265/266=21...(6) HB2 GLU 60 + QB ALA 61 OK 66 92 73 99 3.9-5.4 891/2.9=51, 3.0/1606=46, 2250/1671=41, 2236/1600=40...(15) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.2-6.5 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.7-8.5 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 8.1-10.3 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.6-10.8 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.7-11.1 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.9-11.2 Violated in 5 structures by 0.04 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.4-6.0 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 8.3-11.4 Violated in 20 structures by 1.70 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG2 ILE 100 OK 99 100 100 99 1.8-3.5 2.1/3465=54, 3317=40, 3463/2.1=28, 3951/1610=24...(32) Violated in 7 structures by 0.14 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.46: QG1 VAL 119 + QG2 ILE 100 OK 46 63 100 74 1.7-3.7 3951/1609=28, 3949/3465=26, 3953/3.2=21, 3.2/3946=15...(10) QG2 VAL 88 - QG2 ILE 100 far 0 97 0 - 9.3-12.7 Violated in 4 structures by 0.07 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.4-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 2.6-5.0 HB2 LEU 96 - QG2 ILE 100 poor 13 65 20 - 3.1-5.9 Violated in 1 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.23: QB GLU 99 + QG2 ILE 100 OK 23 92 25 98 3.5-5.4 2.1/1613=55, 3453/4.0=34, 5.2/1617=28, ~3457=28...(18) QB GLU 54 - QG2 ILE 100 far 9 95 10 - 3.7-6.1 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.6-6.1 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 4.8-7.8 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.4-6.7 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 6.3-10.4 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.4-12.3 Violated in 20 structures by 1.21 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.96: QG GLU 99 + QG2 ILE 100 OK 96 96 100 100 3.7-4.5 2.1/1612=83, 3477/3.2=56, 3457/2.1=51, 3475/3.2=49...(18) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 5.8-10.1 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 5.9-8.5 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 6.9-14.1 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 9.7-12.4 Violated in 18 structures by 0.29 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.0-4.4 3378/2.1=63, 2728/3.0=60, 3327/3465=54, 3325/1609=44...(31) QD ARG 103 + QG2 ILE 100 OK 51 100 55 93 3.4-5.2 3561/1676=36, 3551/3.2=33, ~3548=28, ~3549=27...(15) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 7.0-10.6 Violated in 3 structures by 0.02 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 2 out of 7 assignments used, quality = 0.63: HA VAL 104 + QG2 ILE 100 OK 40 100 45 89 4.7-6.0 3.0/1676=55, 3590/1609=42, ~737=27, 3572/1674=16...(10) HD2 PRO 97 + QG2 ILE 100 OK 38 81 48 100 2.7-5.6 1751/3465=62, 3483/2.1=54, 1.8/1614=53, ~3378=48...(30) HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 5.8-7.5 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 6.7-12.4 HA2 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.9-10.2 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 9.2-11.6 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.5-11.0 Violated in 19 structures by 0.47 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.4 3.2=97, 2732/3.0=43, 2734/3.2=38, 3482/3.2=36...(30) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.4-9.8 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 62 + QB ALA 116 OK 94 99 95 99 3.3-4.2 2.1/1619=75, 977/2.9=33, 166/162=33, 3836/1623=31...(15) Violated in 19 structures by 0.53 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + QB ALA 116 OK 98 99 100 99 1.7-2.2 2.1/1618=54, 3837/1623=31, 978/2.9=29, 3885/2.1=28...(21) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.99: HB3 PRO 58 + QB ALA 116 OK 99 100 100 99 1.9-3.8 2138=67, 1.8/2132=44, 2.3/1621=39, 2.3/1625=33...(21) QB GLN 59 - QB ALA 116 far 7 57 13 - 3.8-4.8 HB2 PRO 112 - QB ALA 116 far 2 87 3 - 4.0-5.0 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.2-7.1 QG PRO 126 - QB ALA 116 far 0 96 0 - 9.6-15.8 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 10.0-11.4 Violated in 12 structures by 0.16 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 8 assignments used, quality = 0.92: HG2 PRO 58 + QB ALA 116 OK 87 89 100 98 2.1-3.9 2.3/1620=70, 2.3/2132=49, 836/840=37, 3.8/1625=31...(15) HB VAL 119 + QB ALA 116 OK 34 68 55 91 4.0-5.8 3960/2.1=44, ~1759=33, ~3959=22, 1291/1294=21...(11) HG3 GLU 113 - QB ALA 116 far 0 83 0 - 4.5-5.9 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.9-7.3 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.5-9.5 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 8.0-12.3 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.1-10.8 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 9.8-11.6 Violated in 2 structures by 0.02 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.33: HG3 GLN 59 + QB ALA 116 OK 33 71 48 98 3.2-5.3 1.8/2206=50, 3.5/850=46, 3.5/856=44, 2205=43...(14) HG2 GLU 81 - QB ALA 116 far 0 99 0 - 6.6-11.8 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 7.6-9.6 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.9-9.5 QG GLN 82 - QB ALA 116 far 0 81 0 - 9.3-13.5 Violated in 17 structures by 0.81 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 10 assignments used, quality = 0.91: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.6-2.9 3842=70, 3837/1619=35, 575/1294=32, 975/2.9=30...(12) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.2-5.3 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.6-7.4 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.8-9.4 HA GLU 81 - QB ALA 116 far 0 83 0 - 8.0-10.9 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.4-9.4 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.5-10.2 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.9-10.5 QA GLY 128 - QB ALA 116 far 0 71 0 - 9.3-19.4 HA3 GLY 110 - QB ALA 116 far 0 99 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 100 3.8-3.9 4.3=81, 2.9/1294=75, 868/856=37, ~1693=36...(10) HA3 GLY 57 - QB ALA 116 far 0 81 0 - 5.7-6.7 HA GLU 60 - QB ALA 116 far 0 99 0 - 6.3-7.4 HA THR 56 - QB ALA 116 far 0 73 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.5-4.8 2.3/1620=96, 2.3/2132=81, 3.6/840=64, ~2136=52...(16) Violated in 3 structures by 0.02 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 66 + QB ALA 43 far 0 100 0 - 8.1-10.0 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.1-9.8 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 9.4-11.8 Violated in 20 structures by 3.97 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.64: QB ARG 46 + QB ALA 43 OK 64 73 93 94 3.7-4.6 1584/2.1=58, 3.3/1653=42, ~694=23, ~1580=21...(14) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 7.0-8.5 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.6-11.2 Violated in 19 structures by 0.39 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.71: QB GLN 71 + QB ALA 43 OK 71 97 100 73 1.8-3.6 2341/1652=39, 5.3/1632=25, 6.0/2633=18, 6.0/2635=16...(6) HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.5-6.6 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.6-8.9 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.1-10.5 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.4-11.6 Violated in 3 structures by 0.02 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + QB ALA 43 OK 91 93 100 97 3.6-3.9 2.9/716=59, 4.5=47, 1842/1651=23, 3.0/1825=23...(17) HB3 TRP 72 + QB ALA 43 OK 90 90 100 99 1.8-4.0 3.0/1632=59, 2633=56, 3.8/223=45, 1.8/2635=40...(17) QB PRO 40 + QB ALA 43 OK 88 97 100 91 3.4-4.4 2.2/1631=69, 1567/223=33, ~740=25, 695/2.9=14...(11) Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.76: HB2 TRP 72 + QB ALA 43 OK 61 65 93 100 1.9-5.5 3.0/1632=76, 1.8/2633=75, 3.8/223=60, 3.9/1652=53...(12) HB2 PHE 47 + QB ALA 43 OK 39 81 68 72 4.0-5.8 1810/4.5=31, 6.3/1627=26, 7.1/1653=18, 674/678=16...(6) Violated in 3 structures by 0.02 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.74: HA PRO 40 + QB ALA 43 OK 74 96 100 77 2.3-3.5 51/223=45, 740/2.9=39, 2.2/1629=20, ~695=8 Violated in 3 structures by 0.01 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.68: HA TRP 72 + QB ALA 43 OK 68 93 78 94 2.3-5.2 50/223=47, 3.0/1652=42, 3.0/2633=36, 3.0/2635=28...(10) Violated in 12 structures by 0.31 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: QD2 LEU 68 + QB ALA 43 OK 82 100 83 100 2.6-5.8 2504=87, 2.1/1528=71, 1582/2.1=61, 2532/1653=31...(11) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.6-11.3 Violated in 10 structures by 0.42 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QE MET 83 OK 99 100 100 99 1.8-3.5 2997/1636=49, 2.1/2937=48, 1921=43, 2.1/1912=40...(24) ?HB3 LEU 73 - QE MET 83 poor 11 39 65 43 1.8-5.0 1777/2937=11, 1915/1912=8, 2955/3.3=7, 2969/4.2=6...(10) HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.1-10.2 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.1-10.9 Violated in 14 structures by 0.21 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 84 + QE MET 83 OK 83 100 90 93 2.2-3.8 2994=39, 2997/1635=32, 3067/2937=22, 3004/4.2=19...(16) ?HB3 LEU 73 + QE MET 83 OK 23 95 48 50 1.8-5.0 1918/1635=12, 1932/2937=10, 2962/4.2=9, 2948/3.3=9...(9) QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.7-6.6 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.7-11.4 Violated in 10 structures by 0.24 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.5-3.3 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.9-8.5 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 0 99 0 - 4.0-6.1 HB2 LEU 68 + QE MET 83 far 0 81 0 - 9.2-12.1 Violated in 20 structures by 2.20 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.74: HA LYS 80 + QE MET 83 OK 74 98 90 84 1.7-4.3 2861/1636=23, 3.6/1649=22, 2.9/1650=20, 2903/1648=19...(13) HA LEU 84 - QE MET 83 far 0 87 0 - 4.3-6.2 HA ARG 66 - QE MET 83 far 0 85 0 - 6.6-8.5 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.6-11.5 Violated in 13 structures by 0.32 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 2.6-4.1 2976=77, 2.9/1648=51, 2971/3.3=50, 311/3.3=46...(14) Violated in 19 structures by 0.42 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.76: HA LEU 73 + QE MET 83 OK 52 60 88 98 2.4-5.3 4.0/1635=50, 4.0/2937=49, 4.3/1912=42, 3.0/1897=35...(16) HD3 PRO 75 + QE MET 83 OK 51 63 90 89 2.7-5.3 3.6/1643=56, 2680/1636=32, 4.8/996=20, 7.9/2937=13...(11) HD2 ARG 70 - QE MET 83 far 8 78 10 - 3.0-8.5 QD ARG 74 - QE MET 83 far 5 97 5 - 4.1-6.5 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.8-12.3 Violated in 3 structures by 0.03 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.46: HD2 ARG 78 + QE MET 83 OK 46 92 53 96 3.1-6.7 3.5/1645=59, 2804=30, 1067/1648=28, 1.8/2797=26...(14) HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.2-11.0 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.7-11.7 Violated in 13 structures by 1.11 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.89: HA PRO 75 + QE MET 83 OK 89 99 100 90 1.7-3.1 3007/1636=37, 2676/1645=37, 2714/1647=23, 3.6/1641=21...(13) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 3 out of 4 assignments used, quality = 0.97: HA SER 79 + QE MET 83 OK 92 100 95 97 3.5-5.5 5.4/1639=46, 3.6/1650=46, 6.0/1645=33, 2.9/1034=33...(14) HB2 SER 79 + QE MET 83 OK 58 100 63 93 4.4-6.6 4.5/1650=39, 6.5/1639=30, 344/1649=26, 4.0/1034=26...(14) HA VAL 77 + QE MET 83 OK 25 76 35 93 4.6-6.4 3.0/1018=39, 3.6/1647=38, 3.2/1730=32, 6.3/1645=29...(12) HA GLU 41 - QE MET 83 far 0 87 0 - 8.9-11.2 Violated in 5 structures by 0.04 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.72: HB3 ARG 78 + QE MET 83 OK 72 100 78 93 1.9-4.7 3.5/1642=26, 1077/1648=22, 2676/1643=20, 2946/3.3=19...(17) ?HB3 LEU 73 - QE MET 83 poor 10 58 58 30 1.8-5.0 997/996=25, 2953/3.3=4, 2946/3.3=3 HG3 ARG 70 - QE MET 83 far 0 100 0 - 4.7-8.1 HB3 LEU 68 - QE MET 83 far 0 89 0 - 8.9-12.1 Violated in 14 structures by 0.49 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.87: H GLN 82 + QE MET 83 OK 87 92 95 99 3.5-5.5 338/1648=64, 335/1649=58, 2905/1639=41, 2982/3.3=36...(15) H GLU 85 - QE MET 83 far 7 99 8 - 5.2-6.8 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.8-12.2 Violated in 16 structures by 0.44 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.95: H ARG 78 + QE MET 83 OK 85 87 100 98 1.8-4.0 1026/1645=44, 2714/1643=39, 1025=34, 1022/3.3=31...(19) H LEU 84 + QE MET 83 OK 67 100 68 99 3.1-5.0 3025/1636=50, 3.6/1640=48, 353/1648=46, 1078/4.2=40...(14) Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.9-4.0 1070=63, 2.9/1640=62, 1068/3.3=55, 1077/1645=46...(21) Violated in 3 structures by 0.03 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.60: H GLU 81 + QE MET 83 OK 60 100 60 100 3.9-6.8 3.6/1639=84, 335/1646=61, 1046/1636=57, 336/1648=56...(12) Violated in 17 structures by 0.79 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.79: H LYS 80 + QE MET 83 OK 79 81 98 100 3.3-5.7 2.9/1639=97, 4.7/1649=55, 3.6/1644=38, 1040=31...(13) Violated in 4 structures by 0.05 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.64: HD1 TRP 72 + QB ALA 43 OK 64 98 65 100 2.0-5.1 223=93, 50/1632=63, 51/1631=53, 54/716=46...(14) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.6-9.6 Violated in 13 structures by 0.66 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.97: H TRP 72 + QB ALA 43 OK 97 98 100 98 2.9-3.8 3.0/1632=68, 2341/1628=51, 228/2633=45, 229/2635=37...(12) HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 5.3-7.3 QE PHE 47 - QB ALA 43 far 0 93 0 - 6.2-7.9 Violated in 2 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 100 4.3-4.8 3.3/1627=71, 2532/1633=47, ~1584=44, 127/3.5=38...(18) H LEU 87 - QB ALA 43 far 0 100 0 - 9.0-10.9 Violated in 18 structures by 0.12 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.2 2.9=99 HE21 GLN 71 - QB ALA 43 far 2 100 3 - 3.7-6.9 H ALA 42 - QB ALA 43 far 0 97 0 - 4.0-4.4 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.3-2.9 716=100, 121/2.9=54, 54/223=40, 715/5.8=22...(19) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.8-2.1 856=83, 1.7/850=69, 3.5/1622=48, 857/1619=36...(16) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 2.5-4.2 176=57, 2.2/162=54, 117/2.1=53, 170/1620=38...(16) QD PHE 92 + QB ALA 116 OK 54 100 55 98 3.8-5.2 2.2/162=54, 147/1618=46, 3.8/176=38, 1687/4.6=33...(12) H LEU 96 - QB ALA 116 far 0 83 0 - 8.4-10.0 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.8-4.3 2.2/176=73, 162=71, ~117=54, 2309/1618=54...(23) QD PHE 50 - QB ALA 116 far 0 100 0 - 8.3-9.3 Violated in 1 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 2.0-3.3 850=97, 1.7/856=84, 3.5/1622=64, 3.5/2206=48...(16) H LEU 122 - QB ALA 116 far 0 85 0 - 7.6-8.0 H GLY 57 - QB ALA 116 far 0 97 0 - 7.7-8.5 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 8.1-10.1 H ALA 95 - QB ALA 116 far 0 96 0 - 8.6-10.0 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.8-3.0 1294=94, 533/2.9=48, 2.9/1624=38, 575/1623=29...(19) H ALA 61 - QB ALA 116 far 0 90 0 - 5.3-6.4 H GLY 94 - QB ALA 116 far 0 100 0 - 8.5-10.0 H GLU 90 - QB ALA 116 far 0 68 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 10 100 10 - 4.7-5.0 H GLN 91 + QB ALA 116 far 0 96 0 - 8.9-10.0 Violated in 20 structures by 0.99 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H LEU 62 + QB ALA 116 OK 99 100 100 100 4.3-5.1 889/1619=81, 888/1618=77, 187/162=52, 161/840=48...(7) H LEU 93 - QB ALA 116 far 0 85 0 - 6.4-7.9 H GLN 64 - QB ALA 116 far 0 93 0 - 7.6-8.4 Violated in 9 structures by 0.05 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 100 100 100 100 2.0-2.2 2.9=92, 533/1294=39, 565/1285=27, 978/1619=23...(18) H GLN 59 + QB ALA 116 OK 39 92 45 93 3.0-4.1 840=29, 4.1/1620=26, 165/850=21, 4.1/2132=20...(13) H LEU 89 - QB ALA 116 far 0 100 0 - 7.9-9.0 H GLN 101 - QB ALA 116 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.4-4.8 1271=97, 2.9/1623=91, 1274/1619=65, 544/2.9=63...(17) H GLY 110 - QB ALA 116 far 0 96 0 - 8.1-8.6 H VAL 88 - QB ALA 116 far 0 60 0 - 9.7-10.5 Violated in 5 structures by 0.04 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 52 + QB ALA 61 OK 76 76 100 100 2.7-3.3 2.2/244=73, 233=73, 46/1605=36, 109/158=34...(14) Violated in 0 structures by 0.00 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 100 1.9-2.4 244=77, 2.2/233=70, 60/1667=33, 2.1/1602=32...(14) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 92 + QB ALA 61 OK 100 100 100 100 2.1-3.2 158=89, 2.2/171=46, 109/233=42, 187/882=35...(15) QD PHE 50 + QB ALA 61 OK 78 78 100 99 3.6-4.2 2.2/266=69, 277=68, ~71=37, 284/1598=34...(12) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 4.8-6.3 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 99 1.8-2.3 266=65, 2.2/277=58, 60/244=51, 2258/2.1=45...(13) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 6.7-7.7 H GLU 67 + QB ALA 61 far 0 93 0 - 7.8-8.3 H ILE 100 + QB ALA 61 far 0 96 0 - 9.2-10.3 Violated in 20 structures by 3.08 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.2 2.9=100 H GLU 114 - QB ALA 61 far 0 76 0 - 9.2-10.6 H LEU 118 - QB ALA 61 far 0 65 0 - 9.4-10.1 H ARG 123 - QB ALA 61 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.4-2.8 882=99, 177/2.9=54, 3.0/1603=35, 175/1671=29...(24) H GLN 64 - QB ALA 61 far 0 100 0 - 4.5-5.0 H LEU 93 - QB ALA 61 far 0 98 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.1-4.4 172/2.9=72, 2256/2.1=59, 175/882=57, 1776/1600=43...(16) H CYS 69 - QB ALA 61 far 0 100 0 - 9.0-10.0 Violated in 20 structures by 0.21 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 83 83 100 100 4.3-4.8 3.6/1605=69, 162/2.9=53, 4.6/1671=47, 161/1670=43...(16) H GLU 53 + QB ALA 61 OK 72 78 100 93 2.4-3.3 4.6/244=56, 4.0/1602=44, 797/266=35, 59/233=32...(6) H GLN 101 - QB ALA 61 far 0 65 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + QG2 ILE 100 far 7 98 8 - 4.9-7.4 HE22 GLN 107 + QG2 ILE 100 far 2 68 3 - 5.5-8.3 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 5.6-7.5 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 7.7-8.8 Violated in 20 structures by 0.57 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.99: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.2-3.8 4.0=88, 235/2.1=86, 3.0/1617=71, 233/3.2=58...(31) H ARG 103 + QG2 ILE 100 OK 78 89 95 92 4.1-4.8 486/1676=46, 238/3.2=31, 244/5.9=23, 1794/6.5=20...(14) Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.87: H LEU 122 + QG2 ILE 100 OK 65 99 100 66 3.5-5.4 1328/1610=44, 616/3946=29, 593/1302=5, 7.8/625=3...(6) HE21 GLN 101 + QG2 ILE 100 OK 64 89 73 99 4.3-7.2 1201/1609=62, 481/1677=54, 1202/3465=52, 475/5.9=37...(11) H ALA 95 - QG2 ILE 100 far 0 73 0 - 6.6-9.1 H GLY 57 - QG2 ILE 100 far 0 78 0 - 7.0-8.5 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.97: H VAL 104 + QG2 ILE 100 OK 97 99 100 98 3.3-4.6 737/1617=67, 725/1609=60, 3.0/1616=35, 738/5.9=34...(12) H GLY 121 - QG2 ILE 100 poor 20 99 20 - 4.8-6.2 H ARG 124 - QG2 ILE 100 far 5 63 8 - 4.8-7.8 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.3-9.1 Violated in 4 structures by 0.02 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 2.9-4.1 1136/2.1=80, 4.3=74, 3.6/1617=62, 231/4.0=58...(25) H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.6-8.0 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.2-8.6 H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.4-14.4 Violated in 7 structures by 0.05 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 3.9-4.6 147/1687=65, 166/1688=62, 3746/3742=57, 977/982=54...(13) Violated in 5 structures by 0.04 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.74: QD1 LEU 96 + QB ALA 115 OK 74 81 100 91 3.0-3.9 165/1688=46, 3320=42, 148/1687=40, 182/178=21...(10) Violated in 1 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 4 assignments used, quality = 0.54: QD2 LEU 89 + QB ALA 115 OK 54 65 100 82 1.8-3.1 1287/2.9=34, 3744/3742=29, 979/982=23, 1942=17...(9) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.8-6.6 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.5-10.3 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 9.5-11.6 Violated in 4 structures by 0.02 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.85: QD2 LEU 118 + QB ALA 115 OK 76 81 98 97 2.7-3.8 3937/2.1=38, ~3942=31, 2.1/1683=27, 3882/5.0=20...(23) QQG VAL 104 + QB ALA 115 OK 38 78 100 48 2.0-2.9 3580/1688=17, 3591/1679=17, 3579/1687=9, 3597/3671=7...(7) QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.6-6.2 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.2-6.0 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.2-6.4 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.6-7.1 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 6.7-7.8 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.0-8.6 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.8-2.5 2.3/3686=56, 3887/2.1=56, 2.3/1686=48, 1.8/1685=38...(20) HG LEU 89 + QB ALA 115 OK 34 89 43 90 3.5-5.4 2.1/1680=84, ~1287=30, 3270/3252=4, 3266/3253=2 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 6.4-7.5 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.6-10.5 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.1-7.8 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.2-10.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.92: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.0-3.3 1283/2.9=53, 3686=48, 2.3/1682=45, 3.0/1686=39...(18) HG LEU 118 + QB ALA 115 OK 72 73 100 98 3.1-3.7 2.1/1681=50, 3888/2.1=39, ~3942=38, ~3937=34...(13) HB2 LEU 93 - QB ALA 115 far 14 83 18 - 2.6-5.4 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.6-5.0 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.1-7.1 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.6-6.9 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.2-9.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.3-8.9 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 3 out of 8 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.5-3.7 1.8/3686=58, 2.3/1682=45, 3704/2.9=43, 3.0/1686=39...(18) HG LEU 93 + QB ALA 115 OK 79 100 95 84 1.9-4.3 3284/1687=26, 2.1/3253=25, 2.1/3252=24, ~3278=22...(10) HB VAL 104 + QB ALA 115 OK 21 60 93 38 3.4-4.5 1.9/1681=26, 3589/1679=13, 3598/3671=4 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.1-6.9 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-8.3 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 8.0-11.6 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.2-10.5 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 9 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 98 100 100 98 3.6-4.1 3859/2.9=52, 5.0=33, 3857/1263=30, 3860/982=28...(18) HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.8-2.3 2.3/3686=51, 1.8/1682=51, 2.3/1686=43, ~3887=36...(18) HB2 LEU 118 - QB ALA 115 far 0 100 0 - 4.6-5.8 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.8-5.2 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.3-7.6 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.7-8.2 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.7-9.1 QB GLN 59 - QB ALA 115 far 0 99 0 - 8.1-9.1 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.2-4.0 3.0/3686=70, 2.3/1682=65, 1.8/3671=64, 3674=64...(18) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 2.0-3.1 2.2/1688=65, 145=59, 147/1678=36, 148/1679=31...(15) HE22 GLN 107 - QB ALA 115 far 0 78 0 - 5.9-9.3 H LEU 96 - QB ALA 115 far 0 95 0 - 6.4-7.5 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.7-2.1 2.2/1687=70, 180=60, 111/3742=51, 165/1679=38...(16) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: H GLU 114 + QB ALA 115 OK 96 97 100 100 4.1-4.2 534/2.9=75, 1279/1680=48, 1277/5.0=41, 563/1263=37...(17) H LEU 118 + QB ALA 115 OK 87 92 100 95 4.4-4.8 574/1295=58, 586/2.1=58, 4.8/1681=30, 1304/6.0=26...(8) H ALA 61 - QB ALA 115 far 0 60 0 - 8.5-9.5 H ARG 123 - QB ALA 115 far 0 93 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.8-6.7 H GLY 121 - QB ALA 115 far 0 97 0 - 7.2-8.0 H GLY 128 - QB ALA 115 far 0 92 0 - 9.5-19.3 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.7-2.9 982=100, 565/2.9=57, 533/1295=45, 979/1680=36...(21) H LEU 89 - QB ALA 115 far 0 100 0 - 6.3-7.2 H GLN 59 - QB ALA 115 far 0 95 0 - 7.3-8.4 H GLN 101 - QB ALA 115 far 0 99 0 - 7.4-8.2 H GLY 127 - QB ALA 115 far 0 95 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.6-5.1 3.6/3742=81, 1270=78, 543/2.9=75, 544/982=65...(19) H GLY 110 + QB ALA 115 OK 90 90 100 100 3.5-4.1 3.9/3686=69, 537/1263=61, 540/2.9=58, 5.6/1686=45...(15) H VAL 88 - QB ALA 115 far 0 71 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.0-4.2 533/1695=76, 983=59, ~1624=32, 1662/4.7=32...(16) H GLN 59 - QB ALA 63 far 0 45 0 - 5.9-6.4 H LEU 68 - QB ALA 63 far 0 64 0 - 6.1-6.9 H GLN 59 - QB ALA 117 far 0 81 0 - 6.9-7.7 H GLY 127 - QB ALA 117 far 0 81 0 - 8.3-16.3 H ALA 116 - QB ALA 63 far 0 63 0 - 9.1-10.1 Violated in 20 structures by 0.33 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.94: H LEU 118 + QB ALA 117 OK 94 97 100 97 2.5-2.7 1304=79, 574/1695=61, 1303/5.5=15, 3916/5.6=14...(11) H GLU 114 - QB ALA 117 far 0 93 0 - 4.7-5.5 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.3-9.8 H GLU 85 - QB ALA 63 far 0 31 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 3 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 98 2.0-2.1 1296=91, 574/1694=41, 533/1693=24, 1294/4.7=16...(10) H ALA 61 - QB ALA 63 far 0 40 0 - 4.4-4.8 H ALA 61 - QB ALA 117 far 0 73 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 12 assignments used, quality = 0.00: HA GLU 113 + QB ALA 117 far 6 49 13 - 4.6-5.8 QA GLY 128 + QB ALA 117 far 0 43 0 - 5.7-17.4 HA ARG 66 + QB ALA 63 far 0 90 0 - 6.6-7.1 HD3 PRO 58 + QB ALA 117 far 0 64 0 - 7.0-7.7 HA VAL 104 + QB ALA 117 far 0 48 0 - 7.0-8.2 HA GLU 113 + QB ALA 63 far 0 87 0 - 7.2-8.6 HD2 PRO 126 + QB ALA 117 far 0 62 0 - 7.5-15.1 HD3 PRO 58 + QB ALA 63 far 0 100 0 - 7.9-8.6 HA GLU 81 + QB ALA 63 far 0 89 0 - 8.0-10.9 HD3 PRO 112 + QB ALA 117 far 0 59 0 - 9.1-9.8 HA3 GLY 110 + QB ALA 117 far 0 64 0 - 9.1-10.0 HA LYS 80 + QB ALA 63 far 0 68 0 - 9.6-12.7 Violated in 20 structures by 0.69 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.99: H GLN 64 + QB ALA 63 OK 99 99 100 99 2.4-2.9 911=88, 180/2.9=44, 181/1698=29, 2339/2326=25...(19) H LEU 62 - QB ALA 63 far 0 92 0 - 4.0-4.1 H LEU 62 - QB ALA 117 far 0 54 0 - 9.3-9.9 H LEU 93 - QB ALA 117 far 0 64 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.81: H LEU 65 + QB ALA 63 OK 81 81 100 100 4.3-4.8 934=75, 181/1697=72, 202/2.9=41, 3.6/2062=33...(21) H ARG 66 - QB ALA 63 far 12 68 18 - 4.8-5.1 Violated in 20 structures by 0.60 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 3 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 69 73 100 94 2.0-2.0 2.9=73, 180/1697=30, 389/2225=19, 202/934=15...(13) H ALA 117 + QB ALA 117 OK 56 61 100 92 2.0-2.1 2.9=73, 574/3.6=32, 1294/4.7=17, 533/5.2=13...(10) H HIS 51 - QB ALA 63 far 0 65 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.2-2.6 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=37...(11) H HIS 51 - QB ALA 55 far 0 99 0 - 9.1-10.5 H ALA 63 - QB ALA 55 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.3 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.2-4.4 H GLU 53 - QB ALA 55 far 0 65 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.90: HB2 GLU 53 + QB ALA 55 OK 90 97 100 92 2.6-3.9 2.5/1710=62, 2096/1707=31, ~810=26, 2082/5.5=22...(11) QB ARG 123 - QB ALA 55 far 0 97 0 - 5.5-8.6 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 8.8-18.6 HG LEU 122 - QB ALA 55 far 0 60 0 - 9.8-13.8 Violated in 9 structures by 0.11 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.34: QG GLU 53 + QB ALA 55 OK 34 99 35 99 3.5-5.0 2077=90, 2.5/1709=60, 2091/3.6=38, 823/826=23...(14) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.3-7.9 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 9.7-12.1 Violated in 20 structures by 1.01 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.4-4.2 2.1/1712=77, 281/278=70, 272/267=48, 3229/3232=37...(14) Violated in 3 structures by 0.02 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 95 OK 97 98 100 99 3.5-4.4 2.1/1711=65, 284/278=61, 2394/3232=48, 271/267=45...(10) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.3-7.8 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.1-9.2 Violated in 13 structures by 0.16 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 100 1.9-2.7 2.1/246=66, 2059=61, 791/1727=53, 1749/3311=34...(19) Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.94: HB2 PHE 50 + QB ALA 95 OK 94 97 98 100 3.7-5.4 2.5/278=95, 2012=82, 1.8/2008=77, 4.4/1723=59...(14) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.8-9.1 QD ARG 46 - QB ALA 95 far 0 90 0 - 8.2-11.5 Violated in 19 structures by 0.46 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.99: HA2 GLY 94 + QB ALA 95 OK 98 98 100 100 4.4-5.0 4.4=100 HD2 PRO 97 + QB ALA 95 OK 48 81 60 99 4.9-5.5 1751/3311=54, 40/246=53, 5.9=41, 2061/1713=40...(10) HA LEU 62 - QB ALA 95 far 0 90 0 - 6.3-7.4 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 8.8-10.6 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.7-10.7 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.8-10.7 Violated in 19 structures by 0.12 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.61: HA PHE 92 + QB ALA 95 OK 61 63 100 98 2.6-3.5 3232=43, 3.6/1726=32, 3.0/1728=31, 3230/1712=27...(17) HA GLU 90 - QB ALA 95 far 0 89 0 - 6.8-7.5 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.94: HA PHE 50 + QB ALA 95 OK 79 90 88 100 4.7-5.2 81/278=72, 3.0/1714=54, 3.0/2008=52, 3.0/777=48...(14) HA TYR 52 + QB ALA 95 OK 73 73 100 100 3.3-4.0 2.5/1713=78, 3.0/1727=72, 3.7/246=59, 72/267=59...(13) HA GLN 64 - QB ALA 95 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: HA HIS 51 + QB ALA 95 OK 98 100 100 98 1.9-2.7 151/1727=53, 3.0/2046=36, 3.0/787=34, 3.0/2051=32...(14) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 91 + QB ALA 95 OK 97 99 100 98 1.9-3.3 1.7/1720=78, 1162=59, 446/1111=44, ~416=21...(7) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.60: HE21 GLN 91 + QB ALA 95 OK 60 65 98 95 2.1-4.1 1.7/1719=74, 1064=39, ~446=31, 447/1111=21...(7) HE22 GLN 101 - QB ALA 95 far 7 93 8 - 4.8-7.3 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 8.5-13.3 Violated in 2 structures by 0.01 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 98 98 100 100 2.5-3.4 3.6=92, 445/1111=57, 1189/3311=31, 1185/3310=25...(13) QD PHE 92 + QB ALA 95 OK 36 68 55 96 3.8-5.0 3.7/1716=42, 2395/1712=37, 2402/1711=30, 4.5/1726=24...(18) Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 2.0-3.3 278=97, 2.2/1723=50, 284/1712=36, 281/1711=35...(18) HD2 HIS 51 + QB ALA 95 OK 27 97 35 81 2.8-6.0 4.8/1718=26, 4.0/2046=23, 4.0/2051=21, 320/787=20...(11) QE PHE 92 - QB ALA 95 far 0 78 0 - 5.0-6.1 Violated in 1 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 1.9-4.5 267=88, 2.2/278=85, 60/246=53, 271/1712=40...(18) Violated in 16 structures by 0.28 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.3 2.9=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.7-7.2 H GLY 57 - QB ALA 95 far 0 96 0 - 8.4-9.5 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.6-10.2 H PHE 47 - QB ALA 95 far 0 78 0 - 8.8-9.6 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.0-4.4 1177=80, 431/1111=75, 3.6/3274=50, 434/2.1=44...(18) H ALA 61 - QB ALA 95 far 0 81 0 - 7.2-7.9 H GLU 90 - QB ALA 95 far 0 81 0 - 7.6-8.3 Violated in 19 structures by 0.15 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.96: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.6-5.1 3.6/1716=80, 3.0/3274=77, 422/1725=73, 439/2.9=72...(20) HE1 HIS 51 - QB ALA 95 far 2 96 3 - 5.6-7.3 H LEU 62 - QB ALA 95 far 0 68 0 - 7.0-7.7 H GLN 64 - QB ALA 95 far 0 89 0 - 7.8-8.8 Violated in 15 structures by 0.10 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.8-2.7 792=99, 151/1718=54, 791/1713=52, 62/246=42...(18) Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.4-4.9 3.0/1716=93, 2401/1712=73, 426/1111=70, 419/1726=64...(14) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 2.9-3.5 2776/2.1=46, 1026/1738=42, 1019/1737=39, 3.0/2817=32...(18) ?HB3 LEU 73 - QG2 VAL 77 far 2 60 3 - 4.1-7.3 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 7.0-9.4 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 7.7-11.0 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.3-13.3 Violated in 10 structures by 0.05 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.68: QE MET 83 + QG2 VAL 77 OK 45 73 88 69 1.8-3.7 1018/1737=25, 1645/1729=24, 1643/2694=19, 1025/1738=19...(8) HG2 ARG 78 + QG2 VAL 77 OK 41 85 53 93 2.3-4.4 3.0/1729=40, 2817=26, 1.8/2786=22, 4.9/1738=20...(17) HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.1-10.9 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 7.5-9.1 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.5-9.5 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.8-11.1 Violated in 4 structures by 0.01 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.99: QB GLU 76 + QG2 VAL 77 OK 99 100 100 99 3.0-4.0 1017/1737=52, 2.5/1736=48, 3.4/1741=41, ~2779=38...(16) QB GLN 82 - QG2 VAL 77 far 0 99 0 - 4.7-7.6 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.7-6.6 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.7-8.9 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 9.6-11.9 Violated in 15 structures by 0.20 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.3-6.4 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 7.6-10.4 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 9.0-12.0 Violated in 20 structures by 4.59 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 + QG2 VAL 77 far 0 99 0 - 5.9-7.1 HB3 SER 79 + QG2 VAL 77 far 0 97 0 - 6.8-7.5 HA GLN 71 + QG2 VAL 77 far 0 63 0 - 8.4-11.0 Violated in 20 structures by 1.03 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.5-4.7 2.5/1731=81, 3.6/1737=74, 3.0/1741=64, 5.8=42...(13) HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.5-12.4 HA2 GLY 39 - QG2 VAL 77 far 0 97 0 - 10.0-14.9 Violated in 20 structures by 0.29 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.8-2.0 1016/2.1=52, 1028=51, 2763/2.1=47, 295/1738=41...(19) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.0-2.5 4.0=63, 1024/2.1=57, 295/1737=57, 2764/2.1=54...(18) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + QG2 VAL 77 far 10 98 10 - 5.4-7.0 Violated in 20 structures by 1.55 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.0-3.4 294/1737=76, 3.4/1731=66, 3.0/1736=61, 2770/2.1=59...(12) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 2.2-3.2 3.2=90, 3.0/931=43, 3317/2.1=32, 1187/1189=29...(19) QG2 ILE 100 + QD2 LEU 96 OK 87 97 90 100 1.8-4.4 3465=81, 1609/2.1=63, 3.0/3472=41, 2.1/3464=29...(26) QD1 LEU 93 - QD2 LEU 96 far 4 73 5 - 3.2-6.1 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 4.0-7.6 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.0-6.8 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.4-8.2 Violated in 1 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.9-3.3 3949=100, 3951/2.1=70, 3952/2.1=64, 2.1/1753=64...(16) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 29 98 35 86 3.5-4.9 244/252=41, 233/240=36, 158/167=24, 171/183=17...(8) HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.2-9.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.4-9.8 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.9-13.4 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 2 out of 7 assignments used, quality = 0.88: HB3 PRO 58 + QD2 LEU 96 OK 81 93 90 96 3.5-5.3 2140/1753=52, 2139/3949=49, 2175/167=35, 232/240=32...(9) HB2 GLN 101 + QD2 LEU 96 OK 35 100 35 100 3.8-6.6 4062/2.1=62, 3.0/1752=48, ~3513=44, ~4065=44...(38) HB3 PRO 97 - QD2 LEU 96 poor 15 68 23 - 4.9-5.8 HG3 GLN 101 - QD2 LEU 96 far 5 99 5 - 2.7-6.3 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.6-7.6 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.5-14.3 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 9.7-15.1 Violated in 3 structures by 0.05 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.7-4.9 2.3/1751=86, 2.3/3327=80, 2726/3472=71, 3411=64...(20) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 8.1-10.5 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.4-13.0 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 8.5-10.9 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.3-11.6 Violated in 6 structures by 0.08 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.1-3.2 2.1/252=90, 2060=78, 229/240=64, 1713/3311=52...(11) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.7-3.4 3413=66, 1.8/3327=66, 40/252=53, 3.8/931=51...(23) HA GLU 54 - QD2 LEU 96 poor 13 65 20 - 4.3-6.3 HA2 GLY 94 - QD2 LEU 96 far 2 90 3 - 3.9-6.9 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 5.0-7.0 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.6-8.2 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.7-7.9 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.6-10.1 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.7-5.3 3500/2.1=95, 3502=82, 3509/3.2=81, 2.9/3352=63...(30) Violated in 8 structures by 0.09 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.8-3.2 3949/2.1=71, 2.1/1754=66, 2.1/3956=46, 240/238=44...(17) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 1.9-3.3 2.1/1753=68, 3319/2.1=67, 2.1/3956=47, ~3949=40...(15) Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 75 100 78 97 1.9-4.3 2.3/2140=33, 2.3/2131=32, 2.3/2156=31, 2.3/1760=26...(19) QG GLU 54 - QG2 VAL 119 far 2 100 3 - 3.5-7.2 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.3-7.4 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.4-11.4 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 97 1.9-3.7 4025=84, 4027/1761=42, 4040/238=30, 2.2/3955=26...(9) Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.4-3.2 3.2=100 Violated in 1 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.92: HD3 PRO 58 + QG2 VAL 119 OK 84 93 90 100 3.0-5.0 2156=71, 1.8/2145=55, 3.0/2140=53, 3.0/2131=52...(13) HA GLU 54 + QG2 VAL 119 OK 52 100 73 72 3.8-5.5 2183/238=52, 2184/250=38, 7.7/3957=6 HD2 PRO 97 - QG2 VAL 119 far 14 97 15 - 4.2-6.8 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 7.6-10.4 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.5-15.8 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.7-12.8 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.0-11.4 Violated in 5 structures by 0.05 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.92: HA ALA 116 + QG2 VAL 119 OK 92 93 100 99 1.8-4.2 3960/2.1=80, 624/806=49, 3959/2.1=48, 117/181=41...(11) HA ALA 115 - QG2 VAL 119 far 5 68 8 - 4.3-6.7 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.6-9.8 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.5-11.0 Violated in 9 structures by 0.04 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 1.9-3.6 1.8/2156=72, 2145=70, 3.0/2140=60, 3.0/2131=59...(13) HA LEU 96 + QG2 VAL 119 OK 29 85 38 91 4.4-6.1 3.8/1753=58, 3.8/1754=57, 3.7/3956=43, 3343/3957=9 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.3-7.3 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 3.0-3.5 2.9/806=66, 4027/4025=55, 3.0/1488=46, 3.0/1491=44...(14) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 2 out of 3 assignments used, quality = 0.86: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 26 100 33 81 3.1-5.5 2.1/1768=41, 3.0/894=28, 3.6/1774=16, 2256/1776=16...(9) HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.98: HA GLU 54 + QG2 THR 56 OK 95 100 95 100 4.3-6.0 2183/236=73, 813/818=61, 2185/827=59, 3.6/812=58...(16) HD3 PRO 58 + QG2 THR 56 OK 60 81 78 96 5.3-7.4 4.8/827=61, 859/865=50, 2160/236=42, 7.2/704=34...(6) HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 7.0-8.9 Violated in 2 structures by 0.06 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 2.4-3.9 2229=72, 1.8/2231=68, 3.0/2233=52, 2105/2.1=52...(20) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.2-9.1 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.0-10.8 Violated in 1 structures by 0.01 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 100 100 100 100 1.7-2.2 2078=71, 2.5/2081=45, 2.5/2082=44, 814/818=36...(19) HB2 GLU 60 + QG2 THR 56 OK 63 76 83 100 1.9-5.0 1.8/2233=62, 2236=56, 3.0/1765=51, 3.0/2231=47...(19) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 5.7-7.6 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.7-10.0 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.8-4.0 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(19) HB2 GLU 53 + QG2 THR 56 OK 77 78 100 99 1.9-4.1 2.5/2078=51, 1.8/2081=51, 2582=45, 815/818=34...(18) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.4-6.3 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.72: QB ALA 61 + QG2 THR 56 OK 72 76 95 99 2.4-5.0 1600=71, 2.9/894=49, 233/236=45, 244/248=41...(13) HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.8-13.2 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 9.9-15.4 Violated in 6 structures by 0.11 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + QG2 THR 56 OK 92 100 93 100 4.0-6.0 236=100, 233/1768=83, 2.2/248=81, 871/894=54...(19) Violated in 4 structures by 0.15 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.42: HE22 GLN 64 + QG2 THR 56 OK 42 99 43 100 2.9-6.3 928=93, 1.7/1772=93, 184/2.1=73, 923/1765=61...(8) HZ PHE 92 - QG2 THR 56 far 0 65 0 - 7.1-9.5 Violated in 20 structures by 1.05 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.6-11.5 Violated in 20 structures by 5.56 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.56: HE21 GLN 64 + QG2 THR 56 OK 56 76 78 96 3.8-5.0 1.7/1770=55, 919=41, ~184=37, 914/1765=35...(10) Violated in 20 structures by 0.62 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.8-2.6 4.0=78, 3.0/704=72, 2119/2.1=61, ~110=36...(15) H ALA 63 - QG2 THR 56 far 0 89 0 - 5.8-7.5 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.68: H LEU 62 + QG2 THR 56 OK 68 90 75 100 4.8-7.3 3.6/1768=83, 173/894=76, 175/1776=57, 7.8/2233=26...(10) H GLN 64 - QG2 THR 56 far 7 99 8 - 5.9-7.2 HE1 HIS 51 - QG2 THR 56 far 6 78 8 - 5.7-7.4 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.5-12.2 Violated in 18 structures by 0.64 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 95 100 95 100 4.5-5.8 4.4/2078=60, 4.7/2081=51, 4.7/2082=50, 4.7/812=42...(12) H GLU 53 + QG2 THR 56 OK 94 95 100 100 2.4-4.0 2093/2078=64, 3.9/2081=60, 3.9/2082=59, 4.6/248=51...(12) Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.79: H GLU 60 + QG2 THR 56 OK 79 99 80 100 3.5-5.6 865=96, 862/2233=67, 2250/2236=66, 172/894=66...(12) Violated in 6 structures by 0.27 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 22 39 100 57 1.9-2.4 1915/2.1=12, 237/1783=9, 755/106=8, 1635/2937=6...(16) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.2-6.4 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.4 1894=78, 1895/2.1=75, 1896/2.1=74, 1911/3.1=67...(17) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.7-3.7 3134=87, 3110/2.1=64, 2.1/3133=57, ~3115=40...(20) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 5.1-9.0 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.45: ?HB3 LEU 73 + QD2 LEU 73 OK 45 87 100 52 1.9-2.4 191/198=30, 998/1001=10, 853/2.1=10, 3169/3067=7...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.1-10.8 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 2 out of 9 assignments used, quality = 0.94: QE MET 83 + QD2 LEU 73 OK 92 100 93 100 2.3-4.3 2937=71, 1635/2.1=64, 1912/2.1=48, 1636/3067=44...(25) QB LEU 84 + QD2 LEU 73 OK 28 87 33 100 2.2-5.3 2.3/3067=60, 2938=48, ~2997=37, 2939/2.1=33...(26) HB2 LEU 86 - QD2 LEU 73 far 15 98 15 - 3.6-6.1 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.4-8.0 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.8-9.0 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.4-7.4 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 6.9-9.4 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.9-9.3 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.0-10.6 Violated in 14 structures by 0.23 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.2-4.1 238=92, 1922/2.1=50, 3.0/106=46, 3.0/1781=46...(33) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 5.5-8.4 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.8-11.2 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.9-11.7 Violated in 9 structures by 0.14 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.76: HA MET 83 + QD2 LEU 73 OK 76 92 83 100 2.8-5.7 2973=91, 3062/3068=64, 1924/2.1=50, 3.0/2964=46...(24) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.7-10.9 Violated in 8 structures by 0.30 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 86 + QD2 LEU 73 far 13 89 15 - 5.6-7.3 HA GLU 67 + QD2 LEU 73 far 0 99 0 - 6.3-9.7 HA GLU 76 + QD2 LEU 73 far 0 93 0 - 7.3-9.7 HA2 GLY 39 + QD2 LEU 73 far 0 99 0 - 10.0-12.1 Violated in 20 structures by 1.01 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.90: HD1 TRP 72 + QD2 LEU 73 OK 86 96 90 100 3.5-5.4 227=88, 225/3.1=59, 2.6/262=48, 316/106=44...(16) H LEU 86 + QD2 LEU 73 OK 29 72 40 100 3.6-6.0 1101=73, 3.2/3065=54, 4.5/3068=54, 4.5/1102=39...(14) HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 5.3-7.7 Violated in 9 structures by 0.12 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.0-3.6 198=99, 2.5/207=74, 191/3.1=67, 2.8/262=52...(22) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.4-3.6 2.5/198=76, 2.4/218=70, 207=65, 325/211=52...(22) H TRP 72 + QD2 LEU 73 OK 28 70 40 99 4.4-5.6 4.5/106=51, 1341=48, 291/1001=34, 5.9/227=32...(17) QE PHE 47 - QD2 LEU 73 far 7 100 8 - 4.7-6.8 H GLU 67 - QD2 LEU 73 far 0 87 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.6-5.1 1102=100, 1106/3134=77, 1104/3133=74, 1103/2.1=74...(11) H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.7-10.2 Violated in 3 structures by 0.02 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.9-3.8 106=99, 1928/2.1=77, 3.0/1783=69, 1936/2.1=65...(24) H ARG 78 - QD2 LEU 73 far 0 59 0 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 3.5-4.8 1001=100, 997/3.1=93, 3.6/1783=87, 290/106=82...(16) H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 2.0-4.5 262=99, 2.8/198=88, 2.6/227=87, 260/3.1=74...(22) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.97: H ALA 42 + QB ALA 42 OK 93 100 100 94 2.0-2.1 700=87, 4.6/727=16, 4.7/698=15, 701/5.6=11...(8) H ALA 43 + QB ALA 42 OK 58 78 100 74 2.6-3.0 3.6=43, 4.7/700=18, 699/2.1=16, 1654/4.6=15...(7) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.9-11.1 H VAL 119 - QB ALA 102 far 0 43 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.60: H GLN 101 + QB ALA 102 OK 60 61 100 99 4.4-4.6 457/2.9=66, 469/3448=40, 5.8=34, 1135/5.8=30...(17) H GLY 127 - QB ALA 102 far 0 52 0 - 6.9-17.4 H LEU 68 - QB ALA 42 far 0 100 0 - 9.1-12.2 Violated in 20 structures by 0.51 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.7-3.0 242=97, 230/2.9=43, 3.0/3558=41, 495/1218=24...(17) H ILE 100 - QB ALA 102 far 0 100 0 - 4.7-5.0 H TRP 72 - QB ALA 42 far 0 47 0 - 7.6-8.4 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.7-10.2 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.0-5.8 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.85: QG GLN 105 + QB ALA 102 OK 78 78 100 100 3.3-4.7 4097=76, 1588/2.1=73, ~1587=55, 1215/1218=48...(11) HB2 PRO 98 + QB ALA 102 OK 33 81 55 75 3.8-5.4 2.3/3448=56, ~3437=32, ~484=17 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.6-6.0 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.7-12.9 Violated in 9 structures by 0.04 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.84: QD ARG 46 + QB ALA 42 OK 69 99 90 78 2.7-5.8 694/3.6=42, 1580/2.1=32, 1580/4.9=23, 682/7.8=17 QD ARG 103 + QB ALA 102 OK 46 66 73 96 2.4-5.8 445/3558=59, 5.1/242=51, 3561/6.0=31, 6.6=29...(10) HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.1-7.7 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.4-9.5 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 7.8-9.5 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.9-11.2 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 10.0-12.8 Violated in 1 structures by 0.01 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.1-3.5 3.9=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 5.9-12.9 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.4-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-3.7 3.9=100 QD1 LEU 73 - HD3 ARG 44 far 7 100 8 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 7.7-11.3 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.1-13.2 HB3 ASP 37 - HD2 ARG 44 far 0 76 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.1-4.0 3.9=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 6.9-13.4 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 15 87 18 - 4.1-7.7 ?HB3 LEU 73 - HB2 ARG 44 far 2 42 5 - 5.0-9.6 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 53 68 88 88 3.1-6.6 5.2/256=37, 2643/4.0=34, 2633/5.8=31, 1812/1.8=25...(8) QB PRO 40 - HB2 ARG 44 poor 17 100 35 49 4.4-7.9 1812/1.8=16, 1629/5.8=15, 251/256=13, 695/7.0=12 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.1-4.0 3.9=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.1-11.3 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.9-3.0 1.8/1810=88, 4.0/1846=54, 743/745=48, 662/663=44...(10) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 97 3.3-4.7 1.8/1809=71, 674/1846=49, 742/745=47, 7.1/663=25...(9) QD ARG 46 - HA ARG 44 far 7 71 10 - 4.4-6.8 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB3 ARG 44 far 5 63 8 - 5.3-8.1 HB3 LEU 68 - HB3 ARG 44 far 4 89 5 - 5.3-10.0 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 60 68 90 97 2.6-5.8 3.8/226=59, 2643/4.0=32, 2633/5.8=30, 4.2/210=26...(14) QB PRO 40 + HB3 ARG 44 OK 38 100 55 70 3.8-7.6 1567/226=49, 1629/5.8=15, 695/7.0=11, 1807/1.8=8...(6) Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 5 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.7 3.9=100 HB2 CYS 69 - HB3 ARG 44 far 16 92 18 - 4.8-8.3 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.9-11.5 HB3 ASP 37 - HB3 ARG 44 far 0 76 0 - 9.3-15.2 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.69: HB2 LEU 45 + HD2 ARG 44 OK 69 97 100 70 4.2-4.8 685/6.2=24, 6.6/1150=20, 6.7/705=20, 8.6/1837=11...(9) HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 8.5-12.0 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 9.2-12.1 QE MET 83 - HD2 ARG 44 far 0 63 0 - 9.8-12.3 Violated in 20 structures by 0.30 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: HB2 MET 83 + HD3 ARG 44 far 0 90 0 - 9.4-12.3 Violated in 20 structures by 5.97 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 2.9=100 QD1 LEU 73 - HG3 ARG 44 poor 14 73 38 49 5.4-8.3 195/199=28, 261/263=21, 7.0/1827=10 ?HB3 LEU 73 - HG3 ARG 44 far 3 43 8 - 6.0-9.6 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 - HG3 ARG 44 far 5 63 8 - 6.0-9.6 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.4-11.4 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.88: QB ALA 43 + HG3 ARG 44 OK 82 85 98 99 3.3-6.1 3.5/707=69, 6.2=61, 1825/2.9=48, 5.8/692=44...(11) HG LEU 45 + HG3 ARG 44 OK 36 71 58 87 3.9-7.6 5.2/692=49, ~1818=48, 8.1/707=25, 8.8=21...(6) QG ARG 48 - HG3 ARG 44 lone 7 63 70 15 3.1-6.8 1825/2.9=8, 748/6.9=7 ?HB3 LEU 73 - HG3 ARG 44 far 2 50 5 - 6.0-9.6 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.4-11.7 Violated in 10 structures by 0.11 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.8-5.1 716/4.0=78, 5.8=65, 1651/226=60, 1824/2.9=38...(15) HG LEU 45 - HB3 ARG 44 poor 19 95 23 88 5.3-7.9 1949/4.6=61, 748/6.1=25, 8.1=24, 8.1/708=24...(7) QG ARG 48 - HB3 ARG 44 poor 17 90 63 30 3.3-7.8 748/6.1=15, 7.4/3237=7, 1988/206=6, 1824/2.9=3 ?HB3 LEU 73 - HB3 ARG 44 far 8 48 18 - 5.3-8.1 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.4-10.8 Violated in 4 structures by 0.03 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 2 92 3 - 6.0-10.1 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.5-12.7 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.4-4.2 3.9=100 HB3 TRP 72 + HG3 ARG 44 OK 44 68 73 90 3.4-7.0 5.2/263=39, 6.5/199=34, 2643/4.8=28, 2633/6.2=27...(9) QB PRO 40 - HG3 ARG 44 poor 15 100 35 44 4.1-8.0 251/263=13, 1629/6.2=13, 1812/2.9=13, 695/8.0=8 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.5-11.8 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.6-3.7 3.9=100 HB3 TRP 72 + HG2 ARG 44 OK 29 68 58 74 4.3-7.0 2643/4.8=27, 2633/6.2=26, 1827/1.8=22, 1812/2.9=20...(6) QB PRO 40 - HG2 ARG 44 far 12 100 13 - 5.4-8.2 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 6.0-10.1 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 8.9-15.1 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.3-11.9 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.41: HD1 TRP 72 + HD3 ARG 44 OK 41 68 60 100 4.3-7.5 2.6/1836=76, 648/2.9=72, 5.0/186=68, 1842/1149=57...(9) HZ PHE 47 - HD3 ARG 44 far 8 76 10 - 5.6-10.0 H LEU 86 - HD3 ARG 44 far 0 95 0 - 8.6-12.3 Violated in 18 structures by 0.86 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.98: HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.9-4.8 186=87, 2.5/200=84, 199/3.0=66, 2.8/1836=59...(10) HH2 TRP 72 + HD3 ARG 44 OK 85 92 93 100 3.3-6.3 200=92, 2.5/186=91, ~199=46, 5.0/1836=41...(8) QE PHE 47 - HD3 ARG 44 poor 19 93 35 60 3.5-8.0 ~1837=48, 1843/1149=10, 1838/1.8=9, ~303=4 Violated in 1 structures by 0.02 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.4-5.1 2.9/1149=83, 715/3.9=81, 6.1=67, 705/1.8=59...(13) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 3.2-6.2 2.8/186=94, 253=73, 2.6/1832=72, 263/3.0=67...(12) Violated in 5 structures by 0.12 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.33: QD PHE 47 + HD2 ARG 44 OK 33 99 63 54 3.6-6.8 8.6/1818=26, 103/8.0=19, 2.2/1838=10, 303/3.0=8 Violated in 10 structures by 0.43 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.94: HZ2 TRP 72 + HD2 ARG 44 OK 78 87 90 100 4.4-6.0 186/1.8=86, 199/3.0=70, ~200=66, ~253=54...(9) HH2 TRP 72 + HD2 ARG 44 OK 71 92 78 99 4.6-7.1 200/1.8=88, ~186=72, ~199=50, 206/3.9=30 QE PHE 47 - HD2 ARG 44 poor 19 93 28 75 4.6-7.9 2.2/1837=68, 1843/1150=9, 1833/1.8=9, ~303=5 Violated in 4 structures by 0.04 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.4-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.39: HD1 TRP 72 + HA ARG 44 OK 39 87 45 100 2.7-7.0 54/2.9=75, 223/4.5=66, 226/3.0=66, 1832/1149=48...(11) HZ PHE 47 - HA ARG 44 far 14 92 15 - 5.2-7.4 H LEU 86 - HA ARG 44 far 0 100 0 - 9.3-11.7 Violated in 15 structures by 0.85 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 4 assignments used, quality = 0.99: QE PHE 47 + HA ARG 44 OK 90 97 98 95 3.6-5.8 4.4/1810=61, 4.4/1809=56, 6.5/1846=36, 6.7/745=32...(9) HZ2 TRP 72 + HA ARG 44 OK 89 99 90 99 4.2-6.8 199/3.9=72, 186/1149=69, 5.0/1842=49, ~256=41...(10) H TRP 72 + HA ARG 44 OK 48 95 58 88 4.7-6.7 1652/4.5=70, 5.9/1842=41, 283/3.0=18, 229/230=8...(6) H GLU 67 - HA ARG 44 far 0 60 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.0-3.7 676=76, 397/663=73, 674/1810=71, 4.0/1809=63...(13) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.8-4.5 663=99, 126/3.6=92, 127/2.9=87, 397/1846=64...(18) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 3.6-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 1.9-4.8 5.0=100 Violated in 1 structures by 0.01 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 2.4-4.6 147/779=80, 186/3.0=68, 2395/2368=63, 107=60...(11) HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.3-7.3 H PHE 50 - HA LEU 45 far 0 52 0 - 6.8-8.0 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.3-9.3 H LEU 96 - HA LEU 62 far 0 92 0 - 8.8-10.2 H PHE 50 - HA LEU 62 far 0 71 0 - 9.2-9.9 Violated in 1 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: HZ2 TRP 72 + HA LEU 73 OK 99 99 100 100 4.7-6.1 191/3.0=92, 198/1783=87, ~260=52, ~255=48...(8) H TRP 72 + HA LEU 73 OK 96 96 100 100 4.8-5.2 291/3.6=78, 315/3.0=74, 1341/1783=70, 6.3=64...(13) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.8-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 2.9=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.77: H GLY 121 + HA LEU 118 OK 77 78 100 98 3.2-3.6 619=77, 3907/3.0=36, 3909/3.0=34, 1318/4004=31...(10) H GLY 128 - HA LEU 118 far 5 100 5 - 4.5-19.0 H VAL 104 - HA LEU 118 far 0 78 0 - 6.6-8.1 H ALA 115 - HA LEU 118 far 0 100 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 1.9-4.1 1.7/1859=87, 5.7=85, 446/1860=52, 7.0/427=21 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.78: HE21 GLN 91 + HA GLN 91 OK 78 81 100 96 2.2-4.2 1.7/1858=75, 5.7=73, 447/1860=22, 7.0/427=19 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.9-8.9 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 9.3-16.0 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + HA GLN 91 OK 100 100 100 100 3.8-4.8 3.6/3220=79, 431/1861=68, 426/3.6=64, 3241/5.4=49...(10) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA GLN 91 OK 99 100 100 99 3.3-3.7 3.0/3220=66, 435=61, 430/3.6=48, 431/1860=44...(13) H GLU 90 - HA GLN 91 poor 18 63 33 89 5.0-5.4 403/3.0=45, 6.3=30, ~1157=29, 406/3.6=27...(8) Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.92: H LEU 93 + HA GLN 91 OK 92 92 100 100 4.1-5.1 421/3.6=78, 438/1861=61, 439/1860=51, 5.9/3220=50...(13) Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 3.0-3.7 1188/3332=69, 1185/3330=60, 3.6/3274=58, 1189/3260=49...(12) QD PHE 92 + HA LEU 93 OK 93 93 100 100 3.0-4.2 440/3.0=66, 148/3332=63, 2.2/112=52, 3284/389=51...(15) Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.5-4.1 431/3.6=89, 2.9/3274=82, 439/3.0=80, 1113/3332=59...(20) HE21 GLN 101 + HA LEU 93 OK 100 100 100 100 2.3-4.6 1201/3332=68, 455=56, 1199/2.9=54, 1202/3260=48...(12) HE21 GLN 59 - HA LEU 93 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.3-7.9 H ALA 117 - HA LEU 93 far 0 100 0 - 8.5-10.2 H ALA 61 - HA LEU 93 far 0 68 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.3-7.4 Violated in 20 structures by 2.32 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.8-4.3 665/1.8=90, 4.6=90, 125/1870=63, 671/3.1=58...(15) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.1-3.5 4.0=87, 685/1.8=86, 686/3.0=68, 688/3.1=57...(15) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-3.4 883=99, 885/1.8=73, 884/3.0=56, 176/899=48...(17) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.3 685=91, 687/1.8=63, 686/3.0=51, 688/3.1=41...(17) H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.0-5.5 H LEU 93 - HB2 LEU 62 far 0 98 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.7-3.7 665=91, 667/1.8=81, 125/685=64, 671/3.1=52...(16) Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 59 + HB3 LEU 62 OK 97 100 98 100 3.2-4.7 2198/1.8=80, 2196/3.1=58, 877/885=55, 2195/3.1=47...(12) HA PRO 112 - HB3 LEU 62 far 0 76 0 - 5.2-6.4 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 6.5-7.7 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 8.3-10.5 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 9.8-11.2 Violated in 19 structures by 0.47 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.6-4.6 2198=99, 1873/1.8=76, 877/883=62, 2196/3.1=58...(12) HA ARG 46 - HB2 LEU 45 poor 15 73 20 - 4.6-5.5 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 5.7-7.0 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 5.8-11.7 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 7.2-8.6 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 9.2-10.3 Violated in 1 structures by 0.03 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 4 78 5 - 4.6-6.5 Violated in 20 structures by 1.65 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.1-3.6 3.8=100 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.9-5.7 H LEU 93 - HB3 LEU 62 far 0 100 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.8-3.5 899=96, 901/1.8=86, 176/883=72, 905/3.1=52...(11) H ALA 117 - HB2 LEU 62 far 0 78 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 4.1-5.1 4006/4013=85, 1882/1.8=83, 616/1327=75, 4002/3.0=73...(10) Violated in 14 structures by 0.20 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.3-4.3 4.6=91, 593/1327=82, 1884/1.8=77, 3989/3.0=59...(18) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.5-4.1 4006/3.1=79, 1879/1.8=73, 4002/3.0=69, 616/1326=68...(8) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.3-4.2 4.6=91, 593/1326=78, 1881/1.8=77, 3985/3.0=59...(18) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.3-4.7 1319=87, 617/3986=83, 1318/3.0=81, 621/1882=60...(12) H VAL 104 + HB2 LEU 122 OK 28 98 65 44 5.0-6.3 726/3.1=25, 4.3/568=18, ~452=8 H GLY 128 - HB2 LEU 122 far 4 89 5 - 4.5-16.9 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.72: HA LEU 86 + HB3 LEU 89 OK 72 100 75 96 4.2-5.6 1888/1.8=71, 3088/1131=57, 408/1146=52, 6.6/1120=18 Violated in 19 structures by 0.55 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.88: HA LEU 86 + HB2 LEU 89 OK 88 97 98 93 3.3-5.3 1886/1.8=70, 3088/4.0=52, 408/1144=47, 5.4/325=8 Violated in 9 structures by 0.20 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.1-3.6 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.1-4.0 4.6=98, 1144/1.8=96, 1145/3.0=74, 412/1131=72...(12) H GLY 94 - HB3 LEU 89 far 0 87 0 - 6.4-8.2 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-2.4 2.1/1895=94, 2.1/1896=94, 3.1/1900=88, 106/753=83...(17) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-3.1 2.1/1896=91, 2.1/1894=89, 3.1/1900=85, 1928/753=80...(16) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.5-3.0 2.1/1895=92, 2.1/1894=89, 3.0/1900=87, 1936/753=74...(9) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 1.8-5.0 2937/1894=87, 1635/1895=84, 1912/1896=84, 3.3/1898=81...(12) QB LEU 84 +?HB3 LEU 73 OK 33 95 35 100 4.1-7.2 2938/1894=78, 2939/1895=71, 2.3/1933=63, 3014/1075=58...(10) HG2 ARG 70 -?HB3 LEU 73 far 13 73 18 - 4.5-9.1 HB3 ARG 74 -?HB3 LEU 73 far 2 60 3 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.93: HG3 MET 83 +?HB3 LEU 73 OK 93 98 95 100 1.9-5.9 2956/1894=83, 2981/1075=73, 1.8/2961=72, 3.3/1897=68...(10) QB GLN 71 -?HB3 LEU 73 far 11 87 13 - 5.8-8.4 Violated in 5 structures by 0.17 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-2.9 2649=100, 3.0/753=95, 3.0/1900=94, 1783/1894=86...(11) HD2 ARG 70 -?HB3 LEU 73 far 3 100 3 - 5.1-9.1 Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76, 1895/3.1=75, 2649/3.0=74...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 6.6-9.9 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 3 assignments used, quality = 0.98: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 76 97 100 79 1.8-1.8 754/3.8=30, 236/3.0=26, 1003/4.6=22, 1918/3.1=21...(10) HG LEU 73 +?HB3 LEU 73 OK 64 69 100 93 2.5-3.0 2.1/1920=44, 2.1/243=39, 1910=39, 4.3/235=29...(7) Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 4 out of 18 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.8-3.9 1635/3.1=78, 2937/3.1=78, 1912/3.0=72, 1897/1.8=58...(21) QE MET 83 +?HB3 LEU 73 OK 84 90 100 93 1.8-5.0 1635/1920=40, 2937/243=39, 1912/1910=37, 3.3/1903=29...(9) QB LEU 84 + HB2 LEU 73 OK 54 95 58 100 4.2-6.8 2938/3.1=69, 2939/3.1=56, ~2997=53, ~3067=48...(18) QB LEU 84 +?HB3 LEU 73 OK 21 83 35 73 4.1-7.2 2938/243=36, 2939/1920=34, 3014/1076=21, 6.6/1903=17 HB3 ARG 74 - HB2 LEU 73 poor 17 60 28 - 5.3-6.1 HG2 ARG 70 - HB2 LEU 73 poor 16 73 33 67 4.1-8.2 3659/4.6=48, 3.8/1905=28, 2585/2679=8, ~2582=5 HG2 ARG 70 -?HB3 LEU 73 far 9 62 15 - 4.5-9.1 HG2 ARG 78 - HB2 LEU 73 far 3 100 3 - 5.3-10.0 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.6-9.9 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.9-10.1 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 12 assignments used, quality = 0.95: HG3 MET 83 + HB2 LEU 73 OK 91 93 98 100 2.4-5.3 2956/3.1=62, ~2961=45, ~2949=42, 2955/3.1=42...(28) HG3 MET 83 +?HB3 LEU 73 OK 50 82 83 75 1.9-5.9 2956/243=34, 2955/1920=27, 3.3/1902=27, 2981/1076=24 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.2-8.5 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.6-10.8 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.5-9.9 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.7-12.7 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.8-12.3 Violated in 2 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 2.3-5.6 319/753=85, 2610/999=68, 2996/1933=64, 1905/1900=53...(12) Violated in 2 structures by 0.06 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 2.2-5.7 1904/1.8=80, 2610/4.6=67, 319/3.8=58, 2688/2679=45...(13) HA ARG 70 +?HB3 LEU 73 OK 61 83 98 75 2.3-5.6 2610/998=42, 319/752=38, 2688/2679=24, 2.5/2582=5 Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-3.6 753=100, 3.0/2649=91, 3.8/1900=87, 1928/1895=86...(12) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.5-3.7 3.8=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.0-3.6 752=45, 3.0/235=41, 1928/1920=41, 290/998=37...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.8-8.0 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.5-3.0 1920/2.1=45, 243/2.1=43, 752/1936=37, 235/4.3=34...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 3.1/1895=77, 3.0/2649=77...(11) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.80: QE MET 83 + HG LEU 73 OK 80 100 80 100 2.1-5.2 1635/2.1=82, 2937/2.1=79, 1897/3.0=36, ~2956=29...(17) QB LEU 84 - HG LEU 73 far 12 81 15 - 3.2-6.8 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 5.3-7.8 HG LEU 86 - HG LEU 73 far 0 60 0 - 5.5-8.9 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.6-11.8 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 6.3-9.4 QB ARG 48 - HG LEU 73 far 0 99 0 - 7.9-13.0 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 8.4-12.4 Violated in 14 structures by 0.59 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 73 far 7 97 8 - 4.6-13.0 HB VAL 88 + HG LEU 73 far 0 63 0 - 6.0-9.4 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 7.1-10.4 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.2-12.7 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 9.8-13.5 Violated in 20 structures by 1.84 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-3.8 4.3=100 HD2 ARG 70 - HG LEU 73 far 5 100 5 - 5.6-9.7 QD ARG 46 - HG LEU 73 far 0 76 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 16 39 100 40 2.5-3.0 1777/2.1=16, 237/4.3=7, 755/1936=7, 242/3.0=6...(7) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 4.8-8.3 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 84 + QD1 LEU 73 OK 84 93 93 98 1.6-4.4 2997=78, 3067/2.1=34, 2.1/2993=28, 1636/1635=24...(18) QD1 LEU 87 + QD1 LEU 73 OK 70 93 78 97 1.7-4.0 3115=64, 2.1/3110=43, 3133/2.1=28, ~3134=19...(19) ?HB3 LEU 73 + QD1 LEU 73 OK 50 96 100 52 2.0-3.1 1932/2.1=15, 1901/3.1=11, 1636/1635=11, 1003/1929=8...(9) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.0-10.0 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.0-11.2 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.3-11.0 Violated in 2 structures by 0.02 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.1 1895=70, 1896/2.1=64, 1894/2.1=61, 1900/3.1=59...(16) QD2 LEU 87 + QD1 LEU 73 OK 55 65 85 99 1.7-5.1 2.1/3115=65, 3110=61, 3134/2.1=36, ~3133=26...(18) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 4.4-9.6 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 7.8-11.3 Violated in 1 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 94 2.0-3.1 242=39, 243/2.1=35, 1910/2.1=35, 752/1928=33...(10) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.2-11.8 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 3 out of 11 assignments used, quality = 1.00: QE MET 83 + QD1 LEU 73 OK 99 99 100 100 1.8-3.5 1635=89, 2937/2.1=54, 1636/2997=54, 1912/2.1=46...(25) QB LEU 84 + QD1 LEU 73 OK 54 68 80 100 1.9-5.6 2.3/2997=75, 2.5/2993=47, 2.5/1923=35, 2938/2.1=32...(24) HG LEU 87 + QD1 LEU 73 OK 36 65 55 99 2.4-5.5 2.1/3115=73, 2.1/3110=68, ~3134=34, ~3133=31...(18) HG LEU 86 - QD1 LEU 73 far 13 73 18 - 3.3-6.7 HB2 LEU 86 - QD1 LEU 73 far 2 89 3 - 4.2-6.8 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.4-7.1 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.0-9.3 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.2-11.5 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.9-10.7 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.7-11.8 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 9.9-14.2 Violated in 1 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.7-4.0 4.0=91, 1783/2.1=80, 3.0/1928=64, 3.0/1895=58...(37) HD2 ARG 70 - QD1 LEU 73 far 12 100 13 - 3.0-8.5 QD ARG 74 - QD1 LEU 73 far 2 60 3 - 4.6-7.0 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 7.9-12.4 Violated in 7 structures by 0.01 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.76: HA LEU 84 + QD1 LEU 73 OK 76 78 98 100 1.8-4.5 4.0/2997=77, 2940=70, 3.7/2993=65, 2.5/2939=63...(25) HA VAL 88 - QD1 LEU 73 far 2 71 3 - 5.4-8.8 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.95: HA MET 83 + QD1 LEU 73 OK 95 100 95 100 2.9-5.1 2973/2.1=87, 2972=85, 1640/1635=71, 2.9/1073=54...(24) Violated in 5 structures by 0.15 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.95: HE3 TRP 72 + QD1 LEU 73 OK 82 100 83 100 2.3-5.5 211/2.1=65, 210=48, ~218=38, 2.5/217=36...(17) HZ3 TRP 72 + QD1 LEU 73 OK 74 85 88 100 2.4-5.2 3089/3110=61, 218/2.1=55, ~207=40, 217=39...(18) Violated in 3 structures by 0.09 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 5 assignments used, quality = 0.99: HZ2 TRP 72 + QD1 LEU 73 OK 92 100 93 100 2.4-5.6 198/2.1=82, 191/3.1=69, 192/3110=55, ~207=49...(23) HH2 TRP 72 + QD1 LEU 73 OK 57 60 95 100 2.9-5.5 ~198=50, 207/2.1=48, 204/3110=48, ~218=47...(20) H TRP 72 + QD1 LEU 73 OK 56 76 75 99 2.9-6.1 4.5/1928=53, 1341/2.1=47, 291/1929=35, 6.3/1922=30...(16) QE PHE 47 + QD1 LEU 73 OK 23 100 48 49 4.5-7.3 318/3115=24, 316/3148=20, 95/3141=10, 3090/3110=7 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.87: H LEU 87 + QD1 LEU 73 OK 87 100 88 100 3.7-6.0 1103=100, 1104/3115=90, 1102/2.1=87, 1106/3110=85...(12) H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.0-11.6 Violated in 5 structures by 0.16 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.6-4.3 755=72, 106/2.1=65, 1936/2.1=55, 753/3.1=53...(25) Violated in 4 structures by 0.13 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.8-4.5 997/3.1=91, 290/1928=82, 1002=81, 1001/2.1=81...(16) H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 61 97 100 63 1.9-2.4 754/106=28, 236/1783=24, 241/3.1=18, 1003/1001=7...(6) QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.3-10.4 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.8-10.0 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 97 100 98 100 1.9-4.0 3067=78, 2997/2.1=75, 2.3/2938=41, 1636/2937=36...(22) QD1 LEU 87 + QD2 LEU 73 OK 97 100 98 100 1.7-4.0 3115/2.1=71, 3133=60, 2.1/3134=59, 2.1/3132=34...(22) ?HB3 LEU 73 + QD2 LEU 73 OK 64 94 100 68 1.9-2.4 1918/2.1=22, 1636/2937=15, 2962/2964=13, 2954/2956=11...(9) QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.3-10.3 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.5-9.7 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 84 +?HB3 LEU 73 OK 97 100 98 100 1.8-4.9 2997/1895=86, 3067/1894=76, 2996/1904=57, 1074/1075=54...(14) QD1 LEU 87 +?HB3 LEU 73 OK 54 100 55 97 3.9-5.8 3115/1895=84, 3133/1894=73, 2560/2559=13, 3117/1897=12...(8) Violated in 6 structures by 0.08 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.95: HE3 TRP 72 + HG LEU 73 OK 88 96 93 100 3.2-5.9 211/2.1=82, ~218=55, 210/2.1=47, 6.2/1936=38...(14) HZ3 TRP 72 + HG LEU 73 OK 61 68 90 100 2.9-6.2 218/2.1=58, ~207=57, ~211=55, 1925/2.1=42...(18) Violated in 3 structures by 0.04 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.96: HZ2 TRP 72 + HG LEU 73 OK 87 100 88 100 3.1-6.1 198/2.1=92, 191/3.0=83, ~207=59, ~262=45...(19) H TRP 72 + HG LEU 73 OK 64 81 80 99 3.6-6.8 1341/2.1=60, 4.5/1936=59, 291/5.4=41, 3.9/2634=35...(13) QE PHE 47 - HG LEU 73 far 0 100 0 - 6.0-9.3 H GLU 67 - HG LEU 73 far 0 81 0 - 8.5-11.7 Violated in 4 structures by 0.08 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.6-4.6 1928/2.1=82, 106/2.1=79, 753/3.0=69, 754=54...(24) H ARG 78 - HG LEU 73 far 0 65 0 - 6.3-10.3 Violated in 3 structures by 0.04 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 4.5-6.6 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 6.4-9.2 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 8.4-11.2 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 far 6 57 10 - 4.5-6.8 HG LEU 73 - QG ARG 74 far 0 28 0 - 4.7-7.5 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=91, 1.8/1941=52, 3.0/761=38, 1942/2.1=37...(14) QB ALA 115 - QD1 LEU 89 poor 14 51 28 - 3.5-4.9 HB3 LEU 93 - QD1 LEU 89 poor 5 42 50 25 2.3-6.1 1.8/396=6, 1942/2.1=5, ~3270=4, 3251=4...(7) HG LEU 62 - QD1 LEU 89 far 0 61 0 - 7.0-8.9 Violated in 1 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 2 100 3 - 3.9-7.3 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.3-6.6 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.0-9.3 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 7.8-10.9 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 9.1-11.2 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.4 3.1=80, 1.8/1939=60, 3.0/761=34, 1944/2.1=33...(14) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 12 59 20 - 3.2-6.0 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.6-6.6 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 5.5-7.6 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.2-8.7 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 6.7-8.7 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 8.9-11.3 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 9.1-10.2 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.2-3.2 3.1=63, 1939/2.1=46, 3.0/764=39, 1.8/1944=31...(14) QB ALA 115 + QD2 LEU 89 OK 74 96 100 77 1.8-3.1 1680=35, 3742/3744=20, 1687/3200=19, 2.9/1287=16...(9) HB3 LEU 93 - QD2 LEU 89 poor 12 59 80 25 2.0-4.2 4.0/1953=8, 6.9/3200=6, 6.8/3185=5, ~396=4...(6) HG LEU 62 - QD2 LEU 89 far 0 98 0 - 4.8-6.7 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 poor 17 81 43 49 2.0-6.4 4.3/1955=19, 6.1/764=11, 6.9=8, 6.3/1942=6...(8) QG ARG 48 - QD2 LEU 45 far 10 99 10 - 3.5-6.3 QB ALA 43 - QD2 LEU 45 far 2 89 3 - 3.6-7.2 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.3-7.8 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.6-10.8 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 9.2-10.3 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.3-3.2 3.1=76, 3.0/764=44, 1941/2.1=43, 1.8/1942=38...(12) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD2 LEU 89 poor 20 97 78 26 2.4-4.4 1262/3199=15, 1682/1680=11, 3179/2.1=3 QB ARG 48 - QD2 LEU 45 poor 18 65 28 - 3.3-4.9 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 6.3-8.1 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 6.7-8.1 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.7-8.7 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 7.8-9.0 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 9.2-12.9 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 2 out of 6 assignments used, quality = 0.84: HA ALA 42 + QD1 LEU 45 OK 79 83 100 95 1.8-3.8 1581=78, 1583/3.1=44, 3.0/1951=23, 36/2.1=19...(8) HA GLU 90 + QD1 LEU 89 OK 27 61 58 76 2.3-5.2 ~1145=23, 5.3/364=21, ~3186=18, ~1144=16...(9) HA ALA 43 - QD1 LEU 45 far 7 99 8 - 3.5-6.7 HA3 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.1-9.1 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.5-12.0 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.0-12.0 Violated in 1 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.8-4.0 686=95, 688/2.1=67, 690/2.1=64, 685/3.0=63...(17) Violated in 5 structures by 0.05 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.0 688=95, 686/2.1=87, 690/2.1=74, 685/3.1=69...(15) H LEU 93 - QD1 LEU 89 poor 17 45 55 67 3.5-6.3 1175/3.1=38, 3197/2.1=31, 1863/8.8=9, 4.0/396=6...(7) H LEU 62 - QD1 LEU 89 far 0 60 0 - 9.7-11.4 Violated in 1 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.91: H ALA 42 + QD1 LEU 45 OK 87 98 95 93 4.1-6.1 3.0/1581=82, ~1583=38, 579/7.0=26, ~36=15 H ALA 43 + QD1 LEU 45 OK 33 68 55 88 3.7-6.0 3.6/1581=73, 7.9/688=19, 121/7.0=19, 1654/7.4=16...(6) H GLU 85 - QD1 LEU 89 far 0 54 0 - 5.8-8.6 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.6-10.4 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 9.3-13.7 Violated in 9 structures by 0.12 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.8-4.8 669=100, 665/3.1=79, 671/2.1=76, 667/3.1=74...(17) H LEU 87 - QD1 LEU 89 far 0 41 0 - 5.9-7.2 Violated in 9 structures by 0.10 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.2 686/2.1=83, 2.9/764=76, 688/2.1=72, 685/3.1=65...(15) H LEU 93 + QD2 LEU 89 OK 66 81 100 81 2.4-4.3 4.5/3200=35, 1175/3.1=34, 444/3185=32, 3195/2.1=14...(9) H LEU 62 - QD2 LEU 89 far 0 98 0 - 7.5-9.1 H GLN 64 - QD2 LEU 89 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.3-5.2 748=98, 1958/764=74, 745/6.7=31, 132/7.6=25...(8) H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.3-9.9 Violated in 12 structures by 0.15 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 1.8-4.7 3.6/764=82, 665/3.1=81, 669/2.1=79, 667/3.1=77...(17) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.7-7.8 Violated in 2 structures by 0.01 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.5 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 9.5-11.1 H LEU 87 - HA LEU 45 far 0 97 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 64 72 95 93 3.8-4.6 180/3.6=51, 911/5.0=31, 201/203=19, 6.5=18...(18) H LEU 93 - HA LEU 62 far 0 64 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + HA LEU 45 OK 98 100 100 98 3.4-4.0 138/759=59, 1954/764=58, 132/673=44, 745/5.4=36...(9) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.2 3.3=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.5-4.0 664/2.1=93, 4.3=85, 661/2.1=75, 397/4.4=51...(15) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.4-3.5 661=90, 664/2.1=90, 1961/2.1=83, 3.0/1170=65...(16) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.93: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.1-4.6 3562/2.5=74, 3564/2.5=72, 3.0/445=66, 3568/3.3=62...(22) H ILE 100 + QD ARG 103 OK 35 95 40 94 4.4-7.4 3.0/3551=37, ~3548=36, ~3549=34, ~3455=28...(14) QE PHE 47 - QD ARG 46 far 0 100 0 - 6.1-9.6 H TRP 72 - QD ARG 46 far 0 73 0 - 7.4-10.3 H GLU 67 - QD ARG 46 far 0 87 0 - 8.1-13.2 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 8.3-13.0 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 9.4-11.6 Violated in 10 structures by 0.06 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 2 60 3 - 3.4-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.2-8.7 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 8 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.2 2.1=100 HB3 ARG 103 + QD ARG 103 OK 72 80 100 91 1.9-3.3 3.3=60, 3.0/445=27, ~448=25, 4.3/3561=15...(13) HG LEU 122 - QD ARG 103 far 0 97 0 - 3.7-6.2 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 4.1-11.4 HG LEU 118 - QD ARG 103 far 0 97 0 - 5.6-9.5 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.1-8.9 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 7.4-13.2 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.6 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.4-7.9 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.2 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.8-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.8-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HA PHE 47 far 0 60 0 - 8.1-10.0 QB ALA 63 + HA PHE 47 far 0 95 0 - 9.4-10.9 Violated in 20 structures by 4.13 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.8-3.7 2486=99, 2.1/2487=63, 2512/3.0=47, 306/101=46...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 0 97 0 - 5.8-9.6 Violated in 20 structures by 2.08 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.9 2.1=100 HG LEU 87 - QD ARG 48 poor 18 78 23 - 4.0-7.8 HG LEU 86 - QD ARG 48 far 0 85 0 - 6.1-11.3 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 7.2-10.4 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 0 90 0 - 5.0-8.2 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.5-8.0 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.2-8.8 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.9 2.1=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 1.8-4.5 1987/2.1=56, 2.2/1982=49, 5.0/744=46, 1998/1173=44...(10) Violated in 1 structures by 0.01 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.91: QE PHE 47 + QD ARG 48 OK 86 87 100 99 1.8-4.4 2.2/1981=79, ~1346=48, ~1987=47, 1994/2.1=44...(9) HH2 TRP 72 + QD ARG 48 OK 36 97 48 79 3.9-8.9 134/2.5=73, 1988/2.1=18, ~1988=5 HZ2 TRP 72 - QD ARG 48 far 2 78 3 - 5.5-8.3 H GLU 67 - QD ARG 48 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 99 2.6-4.4 5.2=99 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.9-5.0 1981/2.1=85, 137/747=71, 1998/3.4=58, ~1994=55...(12) Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.1-5.1 2.2/1987=82, ~1981=69, 1982/2.1=64, ~1346=57...(11) HH2 TRP 72 + QG ARG 48 OK 44 97 53 88 4.3-9.9 134/2.9=82, 1982/2.1=27, 206/1825=3 HZ2 TRP 72 - QG ARG 48 poor 16 78 28 74 5.0-8.9 ~134=56, ~1345=24, ~1982=19, 195/1825=2 H GLU 67 - QG ARG 48 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 1.9-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.9-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 3.4-5.0 ~1981=66, ~1987=58, ~137=53, ~322=52...(12) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.6-9.8 H TRP 72 - QB ARG 48 far 0 78 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: HE22 GLN 91 + HA ARG 48 OK 92 97 100 95 2.9-4.6 1.7/414=93, 1162/3.4=18, ~1064=16 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.84: HE21 GLN 91 + HA ARG 48 OK 84 87 100 97 2.0-4.4 414=84, 1.7/1995=69, 1064/3.4=17, 416/5.4=13 Violated in 1 structures by 0.00 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.5-3.8 141/3.6=90, 770=90, 773/6.0=48, 774/6.0=38...(7) QD PHE 92 - HA ARG 48 far 0 89 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + HA ARG 48 OK 97 97 100 100 2.7-3.7 322/2.9=79, 1981/1173=74, 1987/3.4=65, 101/5.4=63...(10) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 89 + HA ARG 48 far 0 100 0 - 8.7-9.8 H LEU 68 + HA ARG 48 far 0 100 0 - 8.7-10.7 Violated in 20 structures by 3.55 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.6-5.4 2003/1.8=85, 757/760=75, 771/773=57, 6.3/3185=4 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 8.5-9.6 Violated in 2 structures by 0.02 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.3-4.6 2002/1.8=75, 757/761=73, 771/4.7=50 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.4-4.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.3-2.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.6-4.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HB3 PHE 50 OK 99 99 100 100 3.4-5.3 278/2.5=98, 1714/1.8=81, 267/263=64, 1711/2011=59...(14) QG ARG 46 - HB3 PHE 50 far 2 60 3 - 5.4-8.9 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 6.0-7.1 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 7.8-10.2 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.4-9.9 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.6-12.6 Violated in 1 structures by 0.03 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 68 + HB3 PHE 50 OK 95 100 95 100 2.9-5.7 279/2.5=95, 2013/1.8=82, 2498=66, 269/263=61...(7) Violated in 8 structures by 0.12 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.3-4.6 2.1/2011=94, 284/2.5=90, ~281=77, ~2014=73...(11) QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 6.7-8.9 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.0-10.4 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.8-10.9 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.8-2.5 2370=87, 281/2.5=87, 2014/1.8=76, 779/775=59...(13) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + HB2 PHE 50 OK 100 100 100 100 3.7-5.4 278/2.5=97, 1714=97, 2008/1.8=83, 1723/4.4=65...(14) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.2-7.1 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.7-10.1 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.9-9.5 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.2-12.3 Violated in 18 structures by 0.22 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 2.0-4.8 279/2.5=94, 2009/1.8=76, 778/772=59, 269/4.4=55...(9) Violated in 1 structures by 0.01 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.8-2.5 281/2.5=88, 2011/1.8=79, 779/772=61, 2359=55...(16) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-2.7 775=99, 772/1.8=86, 779/2011=34, 140/4.6=33...(11) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 5.9-7.9 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.7-4.2 4.6=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 8.8-9.7 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.4 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 7.0-8.5 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-2.7 772=100, 775/1.8=84, 140/781=35, 779/2014=33...(11) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.3-8.2 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.7-8.7 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.6-4.3 4.6=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 4.1-4.9 141/775=85, 2026/1.8=80, 756/3.0=72, 6.7=52...(8) Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.1-4.9 141/772=93, 2025/1.8=81, 756/3.0=80, 6.7=53...(11) Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.8 3.0=100 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.1-9.2 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 8.4-11.7 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-3.2 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 5.2-7.2 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.2 796=100, 75/81=41, 140/3.0=38, 781/3.0=35...(11) H ALA 63 - HA PHE 50 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 103 - HA GLU 99 poor 19 98 30 65 4.5-5.2 4.6/2033=25, 238/5.4=17, 7.8/2032=13, 244/8.2=11...(9) QE PHE 47 - HA PHE 50 far 0 85 0 - 6.6-7.8 H GLU 67 - HA PHE 50 far 0 61 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.8-5.2 454/3.6=72, 453/3.0=53, 469/5.3=41, 474/5.4=40...(16) H GLY 127 - HA GLU 99 far 0 98 0 - 6.1-17.8 Violated in 20 structures by 0.60 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.67: H ALA 102 + HA GLU 99 OK 67 79 100 85 4.2-4.7 467/2032=34, 3437/5.3=34, 458/3.6=28, 2241/3.4=15...(10) H GLY 106 - HA GLU 99 far 0 52 0 - 9.2-10.1 H LEU 62 - HA PHE 50 far 0 65 0 - 9.5-10.4 Violated in 14 structures by 0.12 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.76: QD1 ILE 100 + HA GLU 99 OK 69 71 98 100 4.0-5.4 2725/2.5=65, ~3476=55, 3488/3.6=47, ~2230=43...(21) QG2 ILE 100 + HA GLU 99 OK 22 100 23 100 5.1-6.1 1612/2.5=88, 1613/3.4=67, 4.3/2032=50, 1617/5.4=49...(23) HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.3-7.9 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 7.7-12.3 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.1-9.9 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.3-11.3 Violated in 12 structures by 0.20 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 3.9-4.3 281/81=87, 779/3.0=78, 2011/3.0=77, 2014/3.0=76...(8) Violated in 0 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.1-11.2 Violated in 20 structures by 5.31 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 4.1-5.3 2041/1.8=80, 796/784=75, 6.4=37, 81/6.4=36...(6) Violated in 14 structures by 0.32 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 99 4.0-5.0 2038/1.8=78, 796/782=77, 6.4=37, 81/6.4=36...(6) HA GLN 64 - HB2 HIS 51 far 0 97 0 - 9.9-13.0 Violated in 6 structures by 0.07 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 7.9-10.2 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 8.3-11.6 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 8.8-10.9 Violated in 20 structures by 3.45 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.42: QG GLU 53 + HB3 HIS 51 OK 42 100 43 98 4.2-6.3 2086/1.8=67, 2089/4.0=58, 258/5.3=38, 2084/6.1=34...(8) HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 8.4-11.2 Violated in 19 structures by 0.81 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 7.7-10.7 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 9.2-10.9 HG LEU 68 + HB3 HIS 51 far 0 93 0 - 9.4-13.3 Violated in 20 structures by 3.62 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 8.1-10.2 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 9.2-11.6 Violated in 20 structures by 3.09 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 3.8-5.1 1718/3.0=83, 1727/2054=65, 2051/1.8=58, 787/784=51...(14) QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.5-11.3 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 9.1-11.4 Violated in 4 structures by 0.03 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 7.3-10.1 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 8.6-11.6 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 8.9-11.2 Violated in 20 structures by 3.42 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.55: QG GLU 53 + HB2 HIS 51 OK 55 83 68 98 4.6-6.0 2086=62, 2043/1.8=60, 2089/4.0=48, 2092/5.3=30...(9) HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 7.7-11.2 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 9.9-13.4 Violated in 19 structures by 0.72 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 8.1-11.0 HG LEU 68 + HB2 HIS 51 far 0 93 0 - 9.1-12.9 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 9.3-11.2 Violated in 20 structures by 3.78 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 2 95 3 - 5.8-8.7 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 8.8-10.0 Violated in 20 structures by 2.12 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 3.8-5.1 1718/3.0=91, 792/790=76, 2046/1.8=70, 787/782=63...(14) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.9-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 32 95 35 97 4.9-6.0 75/4.0=56, 81/2038=53, 278/2046=52, 6.4=33...(7) QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.3-4.4 790/1.8=88, 151/3.0=82, 4.6=82, 4.6/784=49...(12) Violated in 5 structures by 0.01 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.3-3.6 4.0=97, 782/1.8=82, 796/2038=45, 320/4.0=40...(11) H THR 56 - HB3 HIS 51 far 0 90 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.9-3.3 4.0=100 QD PHE 50 + HB2 HIS 51 OK 48 95 53 96 4.8-5.8 75/782=57, 81/2041=53, 278/2051=42, 6.4=33...(7) QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.2-3.5 782=98, 784/1.8=82, 796/2041=44, 320/4.0=39...(10) H THR 56 - HB2 HIS 51 far 0 90 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.6-4.3 790=95, 151/3.0=81, 2054/1.8=76, 4.6/782=50...(11) Violated in 3 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.9-2.7 1713=100, 246/2.1=84, 1727/791=70, 1111/1114=50...(21) QG ARG 48 - QB TYR 52 far 0 100 0 - 9.0-10.7 QG ARG 66 - QB TYR 52 far 0 76 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.1-3.2 1749=100, 252/2.1=96, 240/229=73, 3311/1713=61...(12) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 2.6-3.8 40/2.1=98, ~241=71, 1.8/3382=67, 1751/1749=64...(14) HA GLU 54 - QB TYR 52 far 4 85 5 - 5.7-6.4 HA2 GLY 94 - QB TYR 52 far 0 73 0 - 6.5-7.2 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 6.9-8.4 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.1-8.2 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 6 assignments used, quality = 0.77: QB ALA 63 + HA GLN 64 OK 60 62 100 96 3.6-3.8 1697/2.9=59, 1698/3.6=36, 4.9=35, 2321/3.9=34...(12) QB ALA 117 + HA GLU 114 OK 42 59 100 72 2.7-3.2 1296/577=50, 155=20, 1693/3874=17, ~1292=16 HB3 LEU 68 - HA GLN 64 poor 12 50 25 - 3.9-7.1 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 5.2-8.2 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.3-10.7 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 2.1-3.9 60/2.1=99, 72/2.5=92, 262=84, 1723/1713=76...(13) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.5-3.8 4.0=100 H GLU 54 + QB TYR 52 OK 70 93 78 97 4.8-5.7 718/5.0=49, 61/2.1=43, ~2184=42, 6.4=37...(11) Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.3-4.9 2.2/41=100, 229/2.5=91, 5.7=60, ~62=52...(13) Violated in 13 structures by 0.06 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.0-3.2 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 3 out of 7 assignments used, quality = 1.00: HD2 HIS 51 + HA TYR 52 OK 97 100 100 97 4.1-4.5 69=63, 2089/2084=57, 67/5.4=44, 320/5.9=37...(7) QD PHE 50 + HA TYR 52 OK 96 97 100 99 3.9-4.8 2.2/72=72, ~262=52, ~2065=42, 75/5.9=39...(12) QE PHE 92 + HA TYR 52 OK 36 93 70 56 4.5-5.9 109/2068=47, 110/978=15 QD PHE 50 - HA GLN 64 far 6 64 10 - 5.2-6.3 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.4-7.5 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.5-13.7 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 50 + HA TYR 52 OK 99 100 100 100 2.7-3.5 72=78, 60/41=71, 262/2.5=67, 797/2073=41...(11) QE PHE 50 + HA GLN 64 OK 38 69 58 96 4.6-6.2 264/3.0=64, ~276=37, ~275=35, 265/3.0=34...(7) Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.9-2.9 3.0=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 150/41=33, 2093/2084=32, 797/72=17...(7) H GLU 54 - HA TYR 52 far 0 93 0 - 5.2-6.0 H GLU 53 - HA GLN 64 far 0 70 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=98, 1294/2.9=79, 856/868=42, ~1693=39...(10) QG2 THR 56 + HA GLU 53 OK 58 65 95 93 3.8-5.1 ~2101=34, ~2120=32, 1766/96=27, 1767/3.0=21...(14) Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.2-11.3 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.47: QB ALA 55 + QG GLU 53 OK 47 99 48 100 3.5-5.0 1710=98, 1709/2.5=63, 3.6/2091=41, 826/823=25...(14) Violated in 20 structures by 0.90 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.7-2.2 1766=60, 2081/2.5=60, 2082/2.5=58, 818/814=46...(20) HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.7-10.4 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 + QG GLU 53 far 0 87 0 - 8.1-9.3 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 8.2-10.1 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.0-10.5 QD1 LEU 93 + QG GLU 53 far 0 89 0 - 9.6-12.1 Violated in 20 structures by 2.55 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 MET 83 - HG2 ARG 78 far 2 76 3 - 3.5-7.2 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.8-9.3 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 1.9-3.8 2082/1.8=75, 2078/2.5=70, 2.1/2101=60, 818/816=42...(16) Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 1.9-4.1 2081/1.8=78, 2078/2.5=72, 818/815=47, ~2101=46...(19) ?HB3 LEU 73 - QB ARG 70 poor 18 71 25 - 4.1-7.2 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.7-11.2 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.3-11.9 Violated in 1 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 far 3 43 8 - 4.1-7.2 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.1-8.6 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.8-11.4 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.7-12.2 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.99: HA TYR 52 + QG GLU 53 OK 99 100 100 99 3.1-3.3 2073/2093=71, 41/2088=55, 5.4/96=41, 2068/2087=33...(10) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.0-8.4 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.2-9.4 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 5.0-5.9 2113/1710=70, 5.4/96=63, 6.1=60, 2183/2087=60...(19) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.4-7.9 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.5-8.7 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 10.0-11.7 Violated in 20 structures by 0.37 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 HIS 51 + QG GLU 53 OK 92 100 93 100 4.6-6.0 1.8/2043=90, 2048=83, 4.0/2089=68, 5.3/258=49...(9) Violated in 15 structures by 0.30 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.9-5.5 2.2/2088=88, 236/2078=71, 2068/2084=61, 2183/2085=60...(13) Violated in 15 structures by 0.09 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.7-4.6 41/2084=70, 150/2093=62, 2.2/2087=60, 248/2078=55...(16) Violated in 3 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.94: HD2 HIS 51 + QG GLU 53 OK 94 100 98 96 2.0-5.0 67/96=60, 4.2/258=45, 4.0/2043=45, 4.0/2086=40...(7) QD PHE 50 - QG GLU 53 far 0 93 0 - 5.3-6.0 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.2-7.3 Violated in 6 structures by 0.19 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.74: QE PHE 50 + QG GLU 53 OK 74 76 100 97 4.0-4.7 797/2093=52, 72/2084=44, 262/6.0=37, 265=36...(8) QD PHE 47 - QG GLU 53 far 0 73 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 2.8-4.0 814=91, 3.6/1710=61, 815/2.5=59, 2094/2.5=51...(12) H HIS 51 - QG GLU 53 far 12 100 13 - 4.5-5.6 H ALA 63 - QG GLU 53 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.97: HE1 HIS 51 + QG GLU 53 OK 97 100 98 100 3.8-4.9 258=90, 259/2.5=84, 260/2.5=79, 64/3.3=71...(7) H GLN 64 - QG GLU 53 far 0 68 0 - 6.9-7.9 Violated in 1 structures by 0.10 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.8-2.2 801=62, 3.0/96=57, 803/2.5=51, 2073/2084=38...(14) H GLU 54 - QG GLU 53 far 0 97 0 - 4.5-4.7 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.1-4.5 816=85, 2091/2.5=84, 815/1.8=77, 4.0/2081=65...(12) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.9-8.8 H ALA 63 - HB3 GLU 53 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 3.0-3.8 3.9=81, 2093/2.5=65, 2097/1.8=41, ~96=27...(11) H GLU 54 + HB3 GLU 53 OK 85 89 100 96 3.3-4.3 718/3.0=52, 4.7=47, 2097/1.8=34, 4.5/803=33...(13) Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 1.9-4.5 815=94, 2091/2.5=83, 816/1.8=79, 1707/1709=77...(13) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.0-8.7 H ALA 63 - QB ARG 70 far 0 86 0 - 9.3-10.8 H ALA 63 - HB2 GLU 53 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 98 99 100 99 3.1-3.8 3.9=75, 803/1.8=63, 2093/2.5=62, ~96=25...(10) H GLU 54 + HB2 GLU 53 OK 82 89 100 93 3.6-4.2 718/3.0=50, 4.7=43, 2095/1.8=32, 5.7/1709=22...(13) H ARG 44 - QB ARG 70 far 0 46 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.85: H ARG 74 + QB ARG 70 OK 69 74 95 99 3.1-4.7 995=60, 2610/2.5=57, 2604/2.5=40, 3659/2.5=36...(13) H GLN 71 + QB ARG 70 OK 53 53 100 99 2.3-3.6 4.0=82, 285/2.5=40, 4.6/989=34, 273/3.3=29...(17) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 87 89 100 98 2.1-2.2 718=87, 4.4/96=35, 2097/3.0=23, 2095/3.0=23...(12) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.77: HB3 GLU 53 + HB THR 56 OK 77 97 80 100 3.1-6.6 2081/2.1=80, ~2082=59, ~2582=54, ~2078=53...(15) HG2 ARG 123 - HB THR 56 far 0 83 0 - 9.1-12.9 Violated in 14 structures by 0.47 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.86: HB3 GLU 60 + HB THR 56 OK 74 98 75 100 2.3-5.7 2233/2.1=74, 3.0/2104=57, 3.0/2105=55, ~2465=51...(16) HB2 GLU 53 + HB THR 56 OK 47 78 60 100 2.1-6.8 1.8/2101=62, 2582/2.1=55, ~2081=48, 815/4.0=43...(14) QB GLU 54 - HB THR 56 far 0 78 0 - 7.1-8.2 QB ARG 123 - HB THR 56 far 0 78 0 - 8.4-11.6 Violated in 4 structures by 0.05 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 99 100 100 100 2.9-4.6 2078/2.1=72, 2.5/2101=54, 2091/2119=48, ~2081=38...(15) HB2 GLU 60 + HB THR 56 OK 76 78 98 100 2.0-4.9 2236/2.1=58, 2332=57, 3.0/2104=56, 3.0/2105=53...(16) HB3 GLN 64 - HB THR 56 far 0 99 0 - 6.6-10.5 QB GLU 67 - HB THR 56 far 0 68 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 60 + HB THR 56 OK 100 100 100 100 1.8-4.1 2231/2.1=79, ~1765=57, ~2229=56, ~2233=40...(15) HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.6-10.4 Violated in 1 structures by 0.04 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.92: HG3 GLU 60 + HB THR 56 OK 92 95 98 100 2.2-5.2 1765/2.1=83, ~2231=58, 923/184=50, ~2233=42...(15) HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.6-10.4 Violated in 15 structures by 0.49 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.7-3.9 4.6=81, 1707/3.0=76, 826/3.6=61, 5.5/704=43...(13) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.82: HB2 GLU 60 + HA THR 56 OK 72 78 93 100 3.3-5.6 2236/704=59, 3.0/2108=56, ~2233=49, 2332/112=46...(14) QG GLU 53 + HA THR 56 OK 35 100 35 100 4.5-5.9 2078/704=75, 2091/3.0=72, 1710/2106=62, 2103/110=46...(19) HB3 GLN 64 - HA THR 56 far 0 99 0 - 8.6-12.3 Violated in 3 structures by 0.05 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.47: HG3 GLU 60 + HA THR 56 OK 47 100 48 100 3.3-6.6 2229/704=86, 2105/110=63, ~2231=59, ~2104=58...(15) Violated in 13 structures by 0.84 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.96: HB3 GLU 60 + HA THR 56 OK 92 95 98 100 2.2-5.6 2233/704=81, 3.0/2108=67, 1.8/2107=61, ~2465=59...(16) HB2 GLU 53 + HA THR 56 OK 50 87 58 100 4.1-7.2 815/3.0=79, 2082/3.2=68, ~2081=56, ~2101=54...(17) QB GLU 54 - HA THR 56 far 0 68 0 - 6.7-7.4 QB ARG 123 - HA THR 56 far 0 87 0 - 7.0-10.0 Violated in 1 structures by 0.01 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 7.8-11.8 Violated in 20 structures by 4.73 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 54 + HA THR 56 far 0 97 0 - 6.2-6.7 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.7-7.0 Violated in 20 structures by 1.07 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 5.9-7.0 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 8.4-13.8 HG LEU 96 + QB ALA 55 far 0 83 0 - 9.8-11.6 Violated in 20 structures by 2.91 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 4.8=92, 2117/2.1=72, 813/1707=55, 2185/826=50...(16) HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.6-8.1 QA GLY 128 - QB ALA 55 far 0 99 0 - 7.8-19.5 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.9-9.2 Violated in 20 structures by 0.33 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.59: QG2 THR 56 + HA ALA 55 OK 59 85 70 99 4.5-5.4 818/3.6=59, 812/3.0=59, 4.2/2124=42, 5.8=41...(13) Violated in 20 structures by 0.70 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 54 + HA ALA 55 OK 100 100 100 100 3.9-4.6 4.8=87, 808/3.0=79, 2.5/2117=66, ~809=50...(9) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.5-9.9 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 10.0-11.6 Violated in 2 structures by 0.01 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 + HA ALA 55 far 0 60 0 - 7.3-8.5 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 7.8-14.3 HG LEU 122 + HA ALA 55 far 0 96 0 - 9.6-14.6 Violated in 20 structures by 2.59 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.7-4.9 2113/2.1=77, 2.5/2115=74, 5.3=70, 813/3.6=57...(13) HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.5-8.3 QA GLY 128 - HA ALA 55 far 0 99 0 - 8.6-21.5 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 9.2-10.6 Violated in 17 structures by 0.07 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.71: H GLY 57 + HB THR 56 OK 62 63 100 99 3.9-4.4 4.3=86, 3.6/110=78, 827/2.1=47, 4.6/2119=44...(9) HE21 GLN 64 + HB THR 56 OK 22 99 23 99 3.7-6.9 1.7/184=68, 919/2.1=61, 914/2105=48, ~1770=46...(9) HE21 GLN 59 - HB THR 56 far 0 68 0 - 8.4-12.2 Violated in 10 structures by 0.03 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.3-3.6 3.0/110=82, 4.0=81, 1773/2.1=65, ~704=37...(12) H ALA 63 - HB THR 56 far 0 99 0 - 5.7-9.5 H HIS 51 - HB THR 56 far 0 98 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.36: H GLU 53 + HB THR 56 OK 36 83 48 91 4.1-6.1 3.9/2101=60, 4.5/2103=34, 3.9/2102=26, ~3897=20...(8) H GLN 59 - HB THR 56 far 0 78 0 - 6.1-8.6 Violated in 18 structures by 0.86 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.3-3.5 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.1-8.3 HE21 GLN 59 - HA THR 56 far 0 85 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.80: H GLY 57 + HA ALA 55 OK 80 81 100 99 3.8-4.5 826/2.1=75, 4.2/2114=60, 819/5.4=45, 6.6=39...(12) Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 100 100 100 100 2.3-2.4 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 5.7-7.7 H LEU 122 - HA2 GLY 57 far 0 60 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: H GLY 57 + HA3 GLY 57 OK 99 99 100 100 2.7-2.9 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 2 100 3 - 4.8-7.1 HE21 GLN 64 - HA3 GLY 57 far 0 60 0 - 7.8-9.0 H LEU 122 - HA3 GLY 57 far 0 78 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.59: H GLN 59 + HA3 GLY 57 OK 59 60 100 99 3.2-3.8 2130/1.8=75, 831=53, 5.6/2147=49, 834/3.7=45...(9) H GLU 53 - HA3 GLY 57 far 0 95 0 - 6.4-7.1 H GLU 54 - HA3 GLY 57 far 0 73 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.58: H GLN 59 + HA2 GLY 57 OK 58 60 100 97 4.2-4.6 2129/1.8=68, 170=55, 832/3.7=42, 834/3.7=39...(7) H GLU 54 - HA2 GLY 57 poor 15 73 20 - 5.3-6.2 H GLU 53 - HA2 GLY 57 poor 12 95 23 55 5.2-6.4 2120/5.7=35, 159/2.9=24, 1775/5.7=8 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.9-4.3 2140/1.8=77, 2156/3.0=59, 2.1/2133=59, 238/230=55...(18) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.1-10.1 Violated in 1 structures by 0.02 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.7-4.1 1620/1.8=95, 2.1/2136=69, 1625/2.3=60, 1621/2.3=60...(22) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 1.8-4.7 2.1/2131=86, 2139/1.8=80, 174/168=75, 163/156=65...(21) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 7.9-10.4 Violated in 1 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.4-8.2 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 5.5-8.1 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 7.7-10.0 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.7-11.2 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 6.8-8.6 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.8-9.3 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.8-3.0 2.1/2132=76, ~1620=66, 117/168=65, ~2138=60...(18) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.4-7.3 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 112 + HB2 PRO 58 far 0 65 0 - 9.5-11.2 Violated in 20 structures by 6.34 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.9-3.8 1620=99, 2132/1.8=59, 1621/2.3=49, 1625/2.3=45...(22) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.0-8.8 Violated in 1 structures by 0.01 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 1.8-4.3 2.1/2140=81, 2133/1.8=67, 174/170=62, ~2131=56...(20) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.8-4.4 2131/1.8=74, 2.1/2139=64, 2156/3.0=58, 2145/3.0=51...(19) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.6-10.4 Violated in 1 structures by 0.02 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 5.5-7.7 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.9-8.0 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 7.2-9.5 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 9.0-11.0 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.7-8.3 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.8-9.3 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 - HD2 PRO 58 far 2 63 3 - 4.1-6.0 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 7.2-9.2 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 1.9-3.6 2156/1.8=86, 1760=76, 2140/3.0=73, 2131/3.0=72...(13) Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 16 92 18 - 3.9-5.2 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 7.4-8.9 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 9.1-10.3 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.90: HA3 GLY 57 + HD2 PRO 58 OK 90 90 100 99 2.5-3.4 3.7=98, 831/832=41, ~821=14, 845/846=12 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.5-7.3 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.0-7.5 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.5-8.6 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-2.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-2.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.96: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-4.0 3.0=100 QB GLN 59 - HD3 PRO 58 far 11 76 15 - 4.0-4.6 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 8.7-10.9 Violated in 20 structures by 0.37 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 4.4-7.3 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.6-8.5 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 119 + HD3 PRO 58 OK 94 99 95 100 3.0-5.0 2145/1.8=67, 2140/3.0=63, 2131/3.0=62, 1758=57...(13) Violated in 5 structures by 0.11 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.2-7.9 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.3-8.3 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 8.3-10.9 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.0-9.1 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 9.0-9.8 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 2.8-4.5 48/1.8=96, 230/3.0=85, 46/3.6=84, 238/2156=74...(9) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 + HD3 PRO 58 far 2 90 3 - 5.1-6.5 Violated in 20 structures by 1.59 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 99 3.9-5.3 ~846=63, 1.7/843=61, 164/834=60, 866=44...(10) QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.9-8.0 Violated in 12 structures by 0.06 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.5-4.8 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 94 99 95 100 3.1-6.3 1.7/2162=78, 846/1.8=77, 843=65, 165/834=64...(14) H LEU 122 - HD3 PRO 58 far 0 85 0 - 6.5-8.4 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-2.7 834=89, 832/1.8=87, 836/2.3=86, 2166/2.3=76...(14) H ALA 116 - HD3 PRO 58 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 100 2.1-4.6 ~843=65, ~846=56, 164/2166=54, 866/2.3=47...(9) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 3.5-4.7 170/2.3=84, 168/2.3=84, ~156=61, 116/3.8=59...(9) QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.3-6.9 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 9.2-14.2 H LEU 96 - HG3 PRO 58 far 0 71 0 - 9.3-11.8 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 2.0-3.9 836/1.8=95, 832/2.3=81, 834/2.3=75, 5.0=61...(10) H ALA 116 - HG3 PRO 58 far 5 97 5 - 5.0-6.1 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.1-6.5 H GLY 127 - HG2 PRO 98 far 0 67 0 - 8.9-21.9 H GLN 101 - HG3 PRO 58 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 58 far 0 89 0 - 8.0-9.2 H GLU 54 + HG3 PRO 58 far 0 99 0 - 8.3-10.1 H GLU 54 + HG2 PRO 98 far 0 67 0 - 9.5-11.1 Violated in 20 structures by 3.08 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 2.4-4.1 46/2.3=97, 48/3.0=92, 230=92, 238/2131=79...(16) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 3 assignments used, quality = 1.00: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.9-3.0 168=94, 170/1.8=86, 2.2/156=73, 116/2.3=64...(18) QD PHE 92 + HB2 PRO 58 OK 85 95 90 100 4.5-5.1 2.2/156=73, 3.8/168=61, ~159=48, ~110=43...(12) HE22 GLN 59 + HB2 PRO 58 OK 73 98 75 99 3.0-5.6 856/2132=52, ~843=41, 164/4.1=37, 867/4.9=37...(14) Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.3-3.3 156=96, 2.2/168=96, 159/1.8=82, 110/2.3=79...(23) Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB2 PRO 58 OK 100 100 100 100 4.6-5.8 1312/2133=78, 3979/2131=78, 582/156=60, 627/168=50...(9) Violated in 7 structures by 0.07 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 3.0-4.2 4.1=100 H ALA 116 + HB2 PRO 58 OK 91 93 98 100 4.1-5.6 2.9/2132=79, 3.0/2136=76, ~1620=67, ~2138=62...(13) H GLN 101 - HB2 PRO 58 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.3-4.1 230/1.8=92, 46/2.3=92, 48/3.0=89, 238/2140=78...(17) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB3 PRO 58 OK 91 99 93 100 4.3-5.1 2.2/159=62, 3.8/170=55, ~156=50, 152=48...(15) HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.8-2.6 170=80, 168/1.8=78, 2.2/159=62, 116/2.3=57...(20) HE22 GLN 59 + HB3 PRO 58 OK 52 100 53 99 3.2-5.5 856/1620=63, 1.7/848=46, 164/4.1=40, ~843=39...(15) H LEU 96 - HB3 PRO 58 far 0 71 0 - 7.3-9.9 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.1-3.5 156/1.8=95, 2.2/170=90, 110/2.3=85, 159=82...(22) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.97: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.0-4.2 4.1=100 H ALA 116 + HB3 PRO 58 OK 37 100 38 99 4.2-5.6 2.9/1620=82, ~2132=44, ~2136=43, ~1625=35...(12) H GLN 101 - HB3 PRO 58 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.1-7.8 H GLU 53 + HG2 PRO 58 far 0 79 0 - 8.2-9.2 H GLU 54 + HG2 PRO 58 far 0 96 0 - 8.6-10.4 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.3-10.3 Violated in 20 structures by 1.64 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 2.1-3.7 832/2.3=80, 2166/1.8=77, 834/2.3=75, 5.0=62...(12) H ALA 116 - HG2 PRO 58 far 5 97 5 - 5.0-6.1 H GLN 101 - HG2 PRO 58 far 0 99 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.8-4.8 48/2.3=97, 230/2.3=96, 46/3.8=86, 2160/2.3=81...(12) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.8-3.4 2160/1.8=87, 230/3.0=86, 48=84, 46/3.6=84...(10) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.7-3.9 832=78, 836/2.3=74, 2164/1.8=72, 2166/2.3=61...(11) H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.2-8.2 H GLN 101 - HD2 PRO 58 far 0 92 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.3-4.5 721/3.0=82, 5.4=62, 3.3/2085=51, 3905/3.6=33...(14) HA ALA 55 + HA GLU 54 OK 63 63 100 100 4.7-4.9 2.1/2113=73, 5.3=62, 3.6/813=53, ~808=44...(12) HA THR 56 - HA GLU 54 far 0 100 0 - 6.2-6.7 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 2.1-3.4 2190/101=51, 49=49, 2.2/2184=48, 2193/2.5=39...(17) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.1-4.7 2.2/2183=90, 2191/101=58, ~2190=42, ~2193=42...(19) Violated in 1 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.9-3.5 825/3.3=66, 826/2113=62, 821=57, 400/2183=56...(13) H LEU 122 - HA GLU 54 far 0 63 0 - 7.7-10.3 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 4.1-4.7 813=99, 154/3.6=75, 3.6/2113=65, 3.6/2117=63...(10) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 3 out of 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 53 + HA GLU 54 OK 22 83 28 96 4.6-5.0 4.6/2184=32, 4.5/2085=29, 3.0/2182=27, ~718=27...(16) Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-3.3 101=100, 3.6/809=33, 2183/2190=32, 3.0/1344=30...(13) HD2 PRO 97 - QG GLU 54 far 17 95 18 - 3.1-6.7 HA3 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.9-7.4 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.6-8.5 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.9-8.8 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 6.9-8.2 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 8.1-16.1 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 8.7-13.8 QA GLY 128 - QG GLU 54 far 0 99 0 - 9.7-18.6 Violated in 14 structures by 0.08 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 poor 14 98 43 35 3.1-6.7 3851/8.2=12, 4.6/3864=12, 4.0/3866=9, 6.0/502=6 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 3.8-6.8 QB GLU 99 - QG GLU 54 far 0 76 0 - 4.9-7.8 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 7.3-13.0 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.2-12.1 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.4-10.8 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 8.4-11.0 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + QG GLU 54 OK 92 100 93 99 1.9-5.1 2183/101=59, 2.2/2191=59, 2193/2.1=44, 231=39...(14) Violated in 8 structures by 0.18 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.72: QD TYR 52 + QG GLU 54 OK 72 90 80 100 2.9-5.8 2.2/2190=82, 249/3876=60, 2184/101=50, ~2193=41...(13) Violated in 10 structures by 0.32 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 92 96 100 96 1.8-3.9 3.0/101=66, 1344=65, 4.7/809=33, 6.4/2191=18...(9) H ALA 55 + QG GLU 54 OK 70 71 100 98 2.2-4.0 809=65, 3.6/101=56, 808/2.1=48, 4.7/1344=27...(13) H GLU 53 - QG GLU 54 far 0 76 0 - 5.0-6.8 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 2.0-4.1 2190/2.1=92, 2183/2.5=92, ~2191=61, ~2184=53...(15) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.0-2.7 3.2=100 H ALA 55 + QB GLU 54 OK 70 71 100 98 2.9-3.6 4.0=81, 809/2.1=50, 3.0/2115=43, ~2113=24...(11) H GLU 53 - QB GLU 54 far 0 76 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 62 + HA GLN 59 OK 65 100 65 100 5.0-5.8 2.1/2196=88, 3.1/2198=78, 3.1/1873=75, 888/877=70...(13) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.5-8.5 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.7-13.2 Violated in 20 structures by 0.77 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 2.6-3.8 3.1/2198=61, 3.1/1873=58, 2.1/2195=56, 889/877=52...(18) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.59: QB ALA 116 + HA GLN 59 OK 59 60 100 98 2.5-3.6 2205/2203=49, 2206/2204=46, 1619/2196=34, 856/867=33...(12) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.3-8.3 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.6-4.6 1874=85, 1.8/1873=70, 883/877=57, 3.1/2196=53...(12) QB ARG 48 - HA ARG 46 poor 14 37 38 - 4.2-5.1 HB2 LEU 45 - HA ARG 46 far 3 57 5 - 4.6-5.5 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 8.9-12.2 QD LYS 80 - HA GLN 59 far 0 87 0 - 9.3-15.9 QB LEU 84 - HA GLN 59 far 0 100 0 - 10.0-11.4 Violated in 1 structures by 0.04 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 1.9-3.8 4.2=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.0-6.4 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 7.0-10.6 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 5.7-7.7 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 7.8-10.8 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 5.6-7.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 8.1-11.0 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.4-3.9 1316=86, 2204/1.8=67, 2.9/2219=49, 3.6/2220=36...(17) QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.6-9.8 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 9.1-11.7 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 9.5-11.9 Violated in 11 structures by 0.16 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.3-3.8 129=87, 2203/1.8=76, 2.9/2223=51, 3.6/2224=37...(16) QA GLY 121 - HG2 GLN 59 far 0 97 0 - 7.5-10.0 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 8.6-11.3 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 8.8-11.4 Violated in 11 structures by 0.13 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.47: QB ALA 116 + HG3 GLN 59 OK 47 85 55 100 3.2-5.3 2206/1.8=74, 1622=60, 850/3.5=56, 856/3.5=54...(15) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.1-9.3 Violated in 13 structures by 0.48 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.83: QB ALA 116 + HG2 GLN 59 OK 83 85 98 100 2.4-4.7 2205/1.8=78, 850/3.5=58, 856/3.5=56, 2197/2204=51...(14) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 6.2-9.5 Violated in 17 structures by 0.34 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.27: QD1 LEU 62 + HG3 GLN 59 OK 27 68 40 99 4.4-6.7 2208/1.8=75, 852/3.5=53, 2196/2203=46, 1619/2205=44...(8) Violated in 20 structures by 1.03 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.25: QD1 LEU 62 + HG2 GLN 59 OK 25 68 38 100 4.5-6.3 2207/1.8=83, 852/3.5=57, 857/3.5=46, 2196/129=46...(8) Violated in 17 structures by 0.89 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 59 far 0 96 0 - 5.7-7.2 H LEU 68 - HA ARG 46 far 0 43 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-2.7 3.3=100 H ALA 116 - QB GLN 59 far 0 99 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + QB GLN 59 OK 98 100 100 98 2.0-2.4 4.0=65, 2220/2.5=35, 4.6/837=35, 174/2213=29...(16) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.5-4.8 174/2212=85, 178/897=69, 162/837=66, 177/2214=64...(12) H ALA 117 - QB GLN 59 far 0 83 0 - 7.1-8.5 H ARG 123 - QB GLN 59 far 0 73 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.7-5.1 877/2.5=94, 176/897=79, 175/2212=73, 161/837=67...(10) H GLN 64 - QB GLN 59 far 0 100 0 - 6.8-7.3 Violated in 8 structures by 0.02 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.5-4.1 877=97, 883/2198=61, 175/3.6=52, 885/1873=51...(17) H LEU 45 - HA ARG 46 far 0 55 0 - 5.0-5.4 H GLN 64 - HA GLN 59 far 0 97 0 - 6.7-7.2 Violated in 1 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 100 4.0-4.6 897/2.5=70, 176/877=69, 899/2198=62, 901/1873=57...(10) H ALA 117 - HA GLN 59 far 0 90 0 - 6.4-7.9 H HIS 51 - HA ARG 46 far 0 43 0 - 8.1-9.6 H THR 56 - HA GLN 59 far 0 63 0 - 9.6-10.3 Violated in 4 structures by 0.04 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 6.5-9.0 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.0 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.5-9.3 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 8.5-10.5 H LEU 122 - HG3 GLN 59 far 0 93 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.8-3.9 2223/1.8=71, 2.9/2203=63, 837/2.5=61, 4.6=53...(18) H ALA 116 - HG3 GLN 59 far 0 99 0 - 6.7-9.1 Violated in 3 structures by 0.03 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.86: H GLU 60 + HG3 GLN 59 OK 86 87 100 99 3.8-4.9 3.6/2203=64, 2212/2.5=58, 5.1=54, 4.6/2219=46...(11) Violated in 10 structures by 0.22 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-3.9 3.5=100 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 6.6-8.8 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.2-3.4 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.5-9.3 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.6-10.6 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.8-3.8 2219/1.8=75, 2.9/2204=62, 4.6=56, 837/2.5=51...(18) H ALA 116 - HG2 GLN 59 far 0 96 0 - 5.7-8.4 Violated in 1 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 99 3.6-4.9 3.6/2204=66, 5.1=61, 4.6/2223=49, 2212/2.5=43...(12) H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.8-11.8 Violated in 14 structures by 0.30 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.83: QB ALA 63 + HA GLU 60 OK 83 97 100 85 2.0-2.6 900/389=50, 2234/3.0=36, 863/3.0=33, 911/2247=17...(6) QB ALA 63 - HA GLU 67 far 0 86 0 - 5.9-6.6 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.2-9.3 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.97: HA GLU 60 + HG3 GLU 60 OK 97 98 100 99 2.8-3.6 135/1.8=68, 1324=58, 3.0/2239=43, ~138=34...(16) HA3 GLY 57 - HG3 GLU 60 far 11 73 15 - 2.9-7.4 HA THR 56 - HG3 GLU 60 far 6 81 8 - 3.3-6.6 HA GLU 53 - QG GLU 99 far 0 90 0 - 7.1-9.6 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 8.2-9.3 HA3 GLY 57 - QG GLU 99 far 0 60 0 - 9.3-11.7 Violated in 3 structures by 0.03 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.6-4.0 135=91, 3.0/138=64, 1324/1.8=43, 3.0/2245=43...(14) HA THR 56 + HG2 GLU 60 OK 27 65 43 97 1.9-5.4 3.2/2231=42, 3.0/2104=39, ~1765=26, ~2229=25...(16) HA3 GLY 57 - HG2 GLU 60 far 7 87 8 - 4.1-6.7 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.7-9.6 Violated in 14 structures by 0.21 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 - HB3 GLU 60 far 11 65 18 - 2.2-5.6 HA3 GLY 57 - HB3 GLU 60 far 2 87 3 - 4.1-6.3 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 7.3-12.8 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 2.4-3.9 1765=79, 2231/1.8=73, 2233/3.0=57, 2236/3.0=57...(20) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 6.9-8.4 QG2 THR 56 - QG GLU 99 far 0 85 0 - 8.9-11.3 Violated in 1 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.89: HG12 ILE 100 + QG GLU 99 OK 89 90 100 99 1.8-3.8 3476/2.1=70, ~2725=45, 3492/4.3=38, 3477=36...(18) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 5.3-8.4 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.4-10.1 Violated in 5 structures by 0.01 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 1.8-3.6 1765/1.8=77, 2.1/2104=62, 2236/138=61, 2233/3.0=58...(18) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 8.4-10.6 Violated in 20 structures by 5.34 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.8-4.0 2236/1.8=74, 1765/3.0=58, 2231/3.0=57, 1767=53...(21) HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 5.9-12.0 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.3-8.6 Violated in 2 structures by 0.01 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.42: QB ALA 63 + HB3 GLU 60 OK 42 68 73 84 3.7-4.8 2225/3.0=50, 863/862=34, ~389=23, 917/916=20...(6) QG ARG 66 - HB2 GLU 81 far 2 85 3 - 4.4-10.4 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 7.4-13.0 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.1-9.5 QG ARG 74 - HB2 GLU 81 far 0 92 0 - 9.4-13.4 Violated in 20 structures by 0.70 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.87: QG ARG 66 + QB GLU 67 OK 84 86 100 97 2.6-3.5 4.2/951=46, 2456/2.5=43, 2459/2.5=36, ~952=27...(15) QB ALA 63 + QB GLU 67 OK 24 64 95 40 3.7-4.5 4.9/2466=18, 953/951=13, ~214=11, 934/8.4=6 QB ALA 63 - HB2 GLU 60 poor 19 68 28 - 4.0-4.9 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.8-5.2 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.6-6.5 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.2-9.9 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.83: QG2 THR 56 + HB2 GLU 60 OK 83 97 85 100 1.9-5.0 2233/1.8=75, 2231/138=61, 1765/3.0=59, 894/891=53...(20) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 5.7-7.6 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.6-9.5 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.7-8.5 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.2-8.3 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.3-8.8 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.6-10.5 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.7-10.0 Violated in 5 structures by 0.20 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.87: HE22 GLN 64 + HG3 GLU 60 OK 87 100 88 100 2.4-6.6 1.7/914=91, 923=81, ~2242=70, 925/3.0=69...(10) HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 8.3-10.6 HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.1-10.2 Violated in 3 structures by 0.26 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.92: HE21 GLN 64 + HG3 GLU 60 OK 92 100 93 100 1.7-5.4 914=93, 2242/1.8=80, 1.7/923=69, 916/3.0=59...(12) H LEU 122 - QG GLU 99 far 0 86 0 - 7.3-9.4 Violated in 3 structures by 0.19 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.7-4.4 2245/1.8=77, 862/3.0=76, 3.0/2226=72, 2250/3.0=66...(18) H GLN 105 - QG GLU 99 far 0 89 0 - 8.1-9.2 Violated in 17 structures by 0.21 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 5.8-8.6 Violated in 20 structures by 3.63 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 3 assignments used, quality = 0.97: H LEU 62 + HG3 GLU 60 OK 86 87 100 99 4.9-5.5 171/2239=64, 177/5.2=55, 2244/1.8=49, 3.6/1606=47...(12) H ALA 102 + QG GLU 99 OK 62 69 95 95 5.1-6.0 2033/3.4=71, 3437/6.5=35, 467/7.0=33, 458/4.3=25...(8) H GLN 64 + HG3 GLU 60 OK 46 65 85 82 3.9-7.2 388/2237=41, 6.8/2238=36, 2244/1.8=29, 2247/2226=16...(6) Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.95: HE21 GLN 64 + HG2 GLU 60 OK 95 100 95 100 1.8-4.9 914/1.8=86, ~923=57, 916/3.0=56, ~2237=44...(11) Violated in 3 structures by 0.18 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.53: H LEU 62 + HG2 GLU 60 OK 39 87 45 99 5.2-6.8 171/2245=67, 177/5.2=57, 882/6.4=41, 6.8/135=40...(13) H GLN 64 + HG2 GLU 60 OK 23 65 55 64 4.7-7.7 6.8/2242=38, 2241/1.8=20, 2247/135=17, 3664/6.8=11 Violated in 11 structures by 0.34 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 3.2-4.6 2250/138=75, 2239/1.8=72, 862/3.0=72, 3.0/135=68...(19) Violated in 16 structures by 0.31 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 32 89 40 90 4.1-5.0 959/3.6=48, 199/3.0=30, 198/196=29, 987/6.4=17...(13) Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 4.1-4.4 177/3.6=70, 176/389=68, 175/3.0=62, 882/5.0=45...(17) H GLN 64 + HA GLU 60 OK 95 100 100 95 4.0-4.7 911/2225=76, 180/389=68, 2255/5.4=18, 2244/135=7...(6) H GLN 64 - HA GLU 67 far 0 91 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.4-3.9 2252/1.8=80, 4.2=75, 172/2250=51, 5.2/138=36...(13) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.5-7.7 H ALA 61 - QB GLU 67 far 0 66 0 - 8.7-9.5 Violated in 5 structures by 0.03 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-3.5 862/1.8=64, 4.0=52, 2245/138=40, 172/891=38...(19) H CYS 69 - QB GLU 67 far 2 96 3 - 4.0-5.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.5-7.3 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.3-9.3 H GLU 60 - QB GLU 67 far 0 84 0 - 9.3-10.2 Violated in 1 structures by 0.01 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.3-3.5 862=94, 2250/1.8=76, 2245/3.0=44, 2239/3.0=42...(22) H CYS 69 - HB2 GLU 81 far 0 97 0 - 8.6-12.7 Violated in 1 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 99 2.3-4.1 2249/1.8=67, 4.2=63, 172/862=51, 894/2233=29...(11) H GLU 114 - HB2 GLU 81 far 0 86 0 - 6.4-11.2 Violated in 14 structures by 0.27 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 0 91 0 - 5.3-6.2 H ARG 74 + QB GLU 67 far 0 53 0 - 8.3-9.6 H TYR 52 + HB3 GLN 64 far 0 34 0 - 8.8-10.8 H GLN 71 + HB3 GLN 64 far 0 50 0 - 9.4-10.2 H TYR 52 + HB2 GLU 60 far 0 73 0 - 9.4-12.2 Violated in 20 structures by 1.47 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.5 3.6=100 H GLN 64 + HA ALA 61 OK 94 100 100 94 3.5-4.0 908/2349=46, 909/2330=45, 201/207=35, 907/2329=34...(10) HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.2-10.8 H LEU 93 - HA ARG 108 far 0 73 0 - 8.8-10.7 H LEU 93 - HA ALA 61 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.2-5.3 172/3.0=85, 1671/2.1=84, 175/3.6=63, 5.8=47...(11) H GLN 105 - HA ARG 108 far 9 69 13 - 5.1-6.2 H GLN 105 - HA GLN 107 far 0 91 0 - 6.8-7.3 H CYS 69 - HA ALA 61 far 0 100 0 - 9.7-10.7 Violated in 20 structures by 0.74 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 1.9-3.1 71=96, 266/2.1=83, ~277=47, 78/3.6=42...(6) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HA ALA 61 far 0 97 0 - 7.7-8.5 QE PHE 47 + HA ALA 61 far 0 57 0 - 7.8-9.0 Violated in 20 structures by 3.57 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.8-2.5 2361=74, 2.1/2374=61, 2.1/2375=44, 2368/779=41...(24) QD2 LEU 93 - QD2 LEU 62 poor 16 63 25 - 3.5-6.8 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 9 assignments used, quality = 0.99: QG1 VAL 88 + QD2 LEU 62 OK 99 100 100 99 1.7-2.7 2270/2.1=48, 2.1/3148=33, 3794/2266=33, 2288/2.1=32...(21) QD1 LEU 93 - QD2 LEU 62 far 10 68 15 - 3.6-6.4 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.3-7.7 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 6.9-7.7 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 6.9-9.1 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.2-8.2 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 7.3-8.8 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD2 LEU 62 far 5 97 5 - 3.9-4.6 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.2-3.1 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.9-6.5 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + QD2 LEU 62 OK 95 95 100 100 1.9-2.9 1.8/2266=69, 3751=49, 2.3/3747=48, 3791/2.1=47...(23) QB ALA 61 + QD2 LEU 62 OK 57 100 58 99 3.2-4.6 882/888=48, 1595=46, 1596/2.1=43, 158/166=40...(13) HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 5.5-7.1 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 6.0-8.6 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.2-8.2 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 10 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.8-2.1 3752=73, 3792/2.1=57, 1.8/3751=53, 2.3/3747=51...(22) HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 4.6-6.1 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 4.8-6.2 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 6.3-7.0 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.6-7.3 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.9-7.6 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.0-7.8 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.4-8.9 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 9.2-12.4 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.51: HG2 GLU 113 + QD2 LEU 62 OK 51 60 85 100 4.5-6.4 2276/2.1=77, 1.8/3834=69, 3.6/3836=59, ~3835=58...(15) HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.2-8.1 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.6-8.5 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.7-7.4 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.8-8.6 Violated in 19 structures by 0.45 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 4 assignments used, quality = 0.93: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 2.1-2.9 2.4/147=69, 154/166=48, 429/2317=43, 3.0/3228=39...(18) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.7-2.2 2.4/147=69, 1.8/3238=48, 4.4/166=41, 3.0/3228=39...(19) HD2 ARG 66 + QD2 LEU 62 OK 21 97 28 77 3.8-7.3 940/948=31, 2422/6.2=20, 2277/2.1=15, 1290/4.0=11...(11) HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 3.5-4.6 2262/2.1=84, 2288/2.1=51, 3796/3791=40, 3794/3792=37...(12) QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.7-7.3 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 5.9-6.9 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 6.0-7.9 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 6.9-9.7 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 7.3-8.9 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 7.7-9.5 Violated in 10 structures by 0.16 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.1-3.2 3.1=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 6.1-8.2 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 88 97 95 96 3.3-4.3 1678/2.1=40, 4.6/1619=32, 982/978=32, 2.9/1288=31...(14) HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 5.9-8.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-2.5 3.1=100 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.2-8.0 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 6.3-7.7 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 6.7-13.1 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.3-10.5 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 8.8-11.9 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 9.1-13.5 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.7-14.4 QE MET 83 - QD1 LEU 62 far 0 98 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + QD1 LEU 62 OK 94 95 100 100 2.9-4.3 3791=60, 1.8/3792=54, 3751/2.1=50, ~2266=45...(20) QB ALA 61 + QD1 LEU 62 OK 63 100 65 97 2.4-5.0 882/889=50, 1595/2.1=49, 1596=47, 1603/4.0=36...(11) HB3 GLU 113 - QD1 LEU 62 far 9 76 13 - 4.3-6.3 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.5-8.2 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.4-7.4 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 8.7-13.3 Violated in 5 structures by 0.03 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 2 out of 11 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.9-3.7 2266/2.1=70, 3792=63, 1.8/3791=56, 3794/2270=41...(20) HB3 PRO 58 + QD1 LEU 62 OK 53 71 88 86 2.3-4.9 1620/1619=40, 4.9/2196=30, 4.1/842=26, 159/2302=21...(10) QB GLN 59 - QD1 LEU 62 far 2 97 3 - 4.4-5.4 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 5.5-7.9 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.7-8.1 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.8-6.7 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 6.4-7.4 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.5-9.1 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.8-8.7 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 9.7-14.1 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.68: HG2 GLU 113 + QD1 LEU 62 OK 68 85 80 100 2.9-5.8 1.8/3835=65, 2267/2.1=62, 3.6/3837=61, 3832=57...(15) HG2 GLN 59 - QD1 LEU 62 far 15 87 18 - 4.5-6.3 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 7.0-9.3 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.3-9.3 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.7-10.6 Violated in 16 structures by 0.52 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.92: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.4-4.8 3238/2.1=69, ~147=68, ~2308=67, 4.4/2302=55...(14) HD2 ARG 66 + QD1 LEU 62 OK 44 99 60 74 4.0-8.5 2422/6.2=39, 6.0/2306=22, 1290/4.0=19, 2268/2.1=12...(7) HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 - HG LEU 62 far 0 98 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.9-4.5 2261/2.1=95, 887/884=66, ~2374=64, 2368/4.3=60...(14) QD2 LEU 89 - HG LEU 62 poor 18 65 40 68 4.8-6.7 6.5/2288=32, 3200/2298=31, 3744/2291=23, 3795/2282=10 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.8-10.2 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 7.8-11.0 Violated in 1 structures by 0.01 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-2.6 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 6.1-8.9 HG LEU 89 - HG LEU 62 far 0 60 0 - 7.5-9.8 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 8.2-9.9 QD LYS 80 - HG LEU 62 far 0 85 0 - 8.3-14.6 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 9.0-15.9 HG3 ARG 123 - HG LEU 62 far 0 99 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 61 + HG LEU 62 OK 94 99 95 100 3.4-5.4 882/884=81, 1596/2.1=73, 1595/2.1=73, 1603/4.3=51...(14) HB3 PRO 112 + HG LEU 62 OK 72 78 93 100 3.2-5.4 ~2266=65, 3791/2.1=63, 3751/2.1=60, ~3752=60...(21) QB ARG 66 - HG LEU 62 far 7 71 10 - 3.6-7.4 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.2-10.4 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 8.2-10.3 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.0-8.9 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-3.1 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.0-8.8 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 7.0-14.3 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 8.9-13.5 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 8 assignments used, quality = 0.97: QG1 VAL 88 + HG LEU 62 OK 97 100 98 100 3.1-5.2 2262/2.1=98, 2270/2.1=89, 886/884=60, ~3148=41...(9) QD1 LEU 93 - HG LEU 62 far 10 68 15 - 4.8-8.0 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 7.3-11.8 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 7.3-10.3 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 8.0-9.1 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 8.1-8.9 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 8.4-11.8 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.0-11.3 Violated in 2 structures by 0.04 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 2.4-3.2 2.3/2266=64, 3746=53, 2.3/3751=48, 3745/2.1=44...(25) HA PHE 92 + QD2 LEU 62 OK 69 71 100 98 3.5-4.1 3.7/147=42, 3.0/2317=38, 3.0/3238=33, 3230/2361=32...(13) HA GLN 59 - QD2 LEU 62 far 0 96 0 - 5.0-5.8 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.3-7.0 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 7.4-7.9 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: HA PRO 112 + QD1 LEU 62 OK 96 96 100 100 2.5-3.7 2.3/3791=48, 3746/2.1=47, 2.3/3792=46, 3745=41...(23) HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 2.6-3.8 2196=66, 2198/3.1=46, 1873/3.1=42, 877/889=42...(18) HA PHE 92 - QD1 LEU 62 far 5 71 8 - 4.4-6.1 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.9-8.4 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.0-9.4 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 8.0-11.7 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 3 out of 5 assignments used, quality = 0.99: HA PRO 112 + HG LEU 62 OK 91 96 95 100 3.3-5.4 3746/2.1=74, 3745/2.1=71, ~2266=58, ~3752=53...(18) HA GLN 59 + HG LEU 62 OK 84 96 88 100 4.0-5.5 2196/2.1=80, 877/884=76, 2198/3.0=72, 1873/3.0=66...(12) HA PHE 92 + HG LEU 62 OK 51 71 73 98 4.2-6.9 3.7/2298=45, 3228/2.1=44, ~2317=40, ~1172=38...(12) HB3 SER 111 - HG LEU 62 far 0 68 0 - 8.1-10.8 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.5 3.6=100 H HIS 51 - HA LEU 62 far 0 87 0 - 8.0-9.8 H GLU 90 - HA LEU 62 far 0 100 0 - 8.5-9.7 H ALA 117 - HA LEU 62 far 0 89 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.1-3.6 203=78, 2400/2368=54, 2315/779=52, 2408/2369=47...(19) H ARG 66 + HA LEU 62 OK 62 63 100 98 3.3-4.3 4.5/203=42, 5.0/2368=40, 5.0/2369=37, 948/779=27...(14) HE ARG 44 - HA LEU 45 poor 13 71 45 39 2.1-7.1 ~1818=30, 8.4=13 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 4 assignments used, quality = 0.98: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 74 97 80 96 3.8-4.6 180/3.6=49, 201/203=39, 1697/5.0=31, 6.5=16...(18) H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 2.9=100 H LEU 93 - HA LEU 62 far 0 100 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 1 out of 4 assignments used, quality = 0.63: H GLN 59 + HB2 LEU 62 OK 63 68 93 100 4.7-6.7 2.9/2198=89, 838=68, ~1873=65, 839/3.0=50...(11) H ALA 116 - HB2 LEU 62 far 0 97 0 - 6.1-7.1 H LEU 89 - HB2 LEU 62 far 0 99 0 - 8.1-9.8 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.5-10.1 Violated in 4 structures by 0.11 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.0-3.7 901=79, 899/1.8=76, 176/885=60, 2311/3.1=58...(11) H ALA 117 - HB3 LEU 62 far 0 97 0 - 7.3-9.2 H GLY 94 - HB3 LEU 62 far 0 68 0 - 9.0-11.0 H GLU 90 - HB3 LEU 62 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: H GLN 59 + HB3 LEU 62 far 5 68 8 - 5.0-7.1 H ALA 116 + HB3 LEU 62 far 0 97 0 - 5.6-7.4 H LEU 89 + HB3 LEU 62 far 0 99 0 - 7.1-9.0 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.1-9.7 Violated in 20 structures by 1.20 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 92 + HG LEU 62 OK 97 97 100 100 2.3-4.7 147/2.1=96, 186/884=77, ~166=72, ~2309=68...(21) HE22 GLN 59 - HG LEU 62 poor 19 93 20 - 4.9-7.2 H LEU 96 - HG LEU 62 far 0 99 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.9-5.3 2311/2.1=86, 176/884=79, 2296/3.0=77, 1878/3.0=74...(13) H ALA 117 - HG LEU 62 far 0 97 0 - 6.6-8.0 H GLY 94 - HG LEU 62 far 0 68 0 - 7.7-10.0 H GLU 90 - HG LEU 62 far 0 100 0 - 8.5-9.7 H HIS 51 - HG LEU 62 far 0 73 0 - 9.6-12.4 Violated in 7 structures by 0.13 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.8-4.4 884=85, 888/2.1=59, 2304/2.1=58, 883/3.0=58...(19) H GLN 64 - HG LEU 62 far 0 97 0 - 5.4-7.5 H LEU 93 - HG LEU 62 far 0 100 0 - 5.7-7.5 Violated in 6 structures by 0.13 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 6 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 2.5-3.8 147/2.1=88, 2.2/2302=61, ~166=55, ~2309=51...(21) HE22 GLN 59 + QD1 LEU 62 OK 100 100 100 100 3.0-4.9 857=80, 856/1619=71, 1.7/852=59, 867/2196=49...(11) HZ PHE 92 + QD1 LEU 62 OK 73 73 100 99 3.0-4.1 2.2/2302=61, ~166=55, ~2309=51, 176/1619=48...(11) H LEU 96 - QD1 LEU 62 far 0 85 0 - 7.3-9.3 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.6-11.4 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.5-3.7 2309/2.1=88, 1657/1619=77, ~147=68, ~2308=68...(21) QD PHE 50 - QD1 LEU 62 far 5 100 5 - 5.6-7.7 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.98: H ALA 117 + QD1 LEU 62 OK 95 100 95 100 4.7-5.4 1294/1619=86, 1299=73, 533/978=62, 3.6/3885=52...(8) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.0-4.8 4.8=84, 2311/2.1=78, 2296/3.1=67, 2299/2.1=66...(14) H GLY 94 - QD1 LEU 62 far 0 83 0 - 6.8-8.6 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.0-4.0 889=93, 884/2.1=88, 888/2.1=79, 883/3.1=73...(21) H LEU 93 - QD1 LEU 62 far 2 100 3 - 4.8-6.5 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.99: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 3.0-3.6 2.9/1619=81, 978=80, 977/2.1=59, 3.0/3885=50...(16) H GLN 59 + QD1 LEU 62 OK 63 68 93 100 3.8-4.9 2.9/2196=65, 2295/3.1=44, 840/1619=41, 839/2.1=39...(19) H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.0-7.2 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.6-10.1 H GLN 101 - QD1 LEU 62 far 0 85 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.63: H ARG 66 + QD1 LEU 62 OK 46 63 78 94 5.3-6.4 2767/2270=59, 948/2.1=54, 2319/6.2=34, 2293/4.0=29...(6) H LEU 65 + QD1 LEU 62 OK 32 85 38 100 5.5-6.5 2315/2.1=91, 203/4.0=67, 1698/5.8=55, 202/4.8=52...(10) Violated in 14 structures by 0.11 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.1-5.3 1274=87, 2.9/3837=81, 2316/2.1=77, 3.9/3791=62...(17) H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.1-8.5 H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.8-8.7 Violated in 4 structures by 0.06 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.9-2.9 147=100, 2.2/166=66, 2.4/3238=41, 1687/1678=40...(26) HZ PHE 92 - QD2 LEU 62 far 7 73 10 - 4.5-5.2 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.6-7.4 H LEU 96 - QD2 LEU 62 far 0 85 0 - 7.3-7.9 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 3.3-4.1 166=93, 2.2/147=82, 2302/2.1=56, 1657/1618=54...(23) QD PHE 50 - QD2 LEU 62 far 2 97 3 - 5.1-5.9 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 62 OK 100 100 100 100 4.4-5.3 319/2374=84, 2397/2361=78, 2762/2262=77, 315/2367=60...(11) H GLU 67 - QD2 LEU 62 poor 16 78 20 - 5.9-6.8 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.2-12.8 Violated in 1 structures by 0.00 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.5-4.8 904=76, 3.6/779=74, 2296/3.1=63, 176/888=62...(15) H GLU 90 - QD2 LEU 62 far 0 100 0 - 5.7-6.5 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.2-6.9 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.5-7.6 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.3-9.4 Violated in 20 structures by 0.31 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: H GLN 91 + QD2 LEU 62 OK 99 99 100 100 5.1-5.9 1159/2262=83, 413/2317=70, 1153/2374=65, 1158/3238=53...(16) H ALA 115 + QD2 LEU 62 OK 73 81 90 100 5.3-6.0 2.9/1678=81, 1288/2.1=68, 1285/1618=59, 565/977=58...(11) H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.6-8.6 Violated in 1 structures by 0.00 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.95: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 3.0-4.1 888=85, 884/2.1=70, 3.0/779=68, 2304/2.1=58...(24) H LEU 93 + QD2 LEU 62 OK 67 100 70 96 4.2-4.9 440/147=44, 1173=42, 419/2317=36, 444/3238=33...(10) H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.1-5.8 Violated in 7 structures by 0.02 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.99: H LEU 89 + QD2 LEU 62 OK 98 99 100 100 4.3-5.1 1133=60, 4.3/2262=60, 3.0/3177=57, 3813/3747=45...(11) H ALA 116 + QD2 LEU 62 OK 71 97 73 100 4.7-5.6 2.9/1618=78, 977=73, 978/2.1=69, 982/1678=56...(13) H GLN 59 - QD2 LEU 62 far 0 68 0 - 6.2-7.0 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.8-8.3 Violated in 6 structures by 0.02 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.1-4.8 938=70, 203/779=64, 936/2261=64, 2408/2374=62...(16) Violated in 7 structures by 0.06 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 4.0-5.0 1275=87, 1274/2.1=73, 3.9/2266=70, 2.9/3836=68...(18) H VAL 88 - QD2 LEU 62 poor 17 85 20 - 5.1-6.4 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.9-8.8 Violated in 7 structures by 0.03 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 3.4-4.1 1172=82, 1169/2262=65, 2401/2361=61, 4.5/147=57...(17) Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + HA ALA 63 OK 97 98 100 99 3.7-4.1 213=77, 208/3.6=52, 940/2422=36, 2439/2421=31...(13) Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 3.0-4.1 2326=66, 2339/1697=56, 3.5/917=40, 3.5/926=39...(9) HB3 ASP 120 - QB ALA 117 far 5 36 13 - 4.4-6.1 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 8.8-10.8 Violated in 1 structures by 0.01 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 12 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 QB PRO 40 - QB GLN 71 far 12 83 15 - 3.0-6.7 HG2 GLN 64 - HB2 GLU 60 far 3 56 5 - 3.9-6.3 HG2 GLN 71 - QB GLU 67 far 3 53 5 - 4.1-6.3 HA ARG 44 - QB GLN 71 far 2 87 3 - 4.3-7.8 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.6-6.4 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 7.8-10.4 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 8.0-10.7 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.6-11.3 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.6-12.4 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.2-6.0 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.5-6.6 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.1-8.6 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.3-8.0 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 3.0-4.1 2321=78, 911/907=69, 900/895=49, 4.9/159=43...(9) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.5-6.8 Violated in 1 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 9.2-13.7 Violated in 20 structures by 8.01 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 8.1-12.3 Violated in 20 structures by 6.57 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.85: HA ALA 61 + HG2 GLN 64 OK 85 87 98 100 2.2-3.9 2349/1.8=92, 2330/3.0=70, 3.6/879=46, 207/2340=46...(8) HB THR 56 - HG2 GLN 64 far 2 99 3 - 4.0-8.2 Violated in 2 structures by 0.09 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.84: HA ALA 61 + HB2 GLN 64 OK 84 95 90 99 3.7-5.5 2349/2334=71, 2329/3.0=54, 71/264=54, 207/931=46...(7) HB THR 56 - HB2 GLN 64 far 0 95 0 - 6.0-10.3 Violated in 3 structures by 0.09 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 + QB GLU 67 OK 53 68 100 78 1.8-3.6 2454/2.5=33, 2453/2.5=33, 1340=29, 214/3.4=20...(7) HA ALA 63 - QB GLU 67 far 1 49 3 - 4.0-4.9 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.2-7.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.9-7.1 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.1-6.6 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.5-9.4 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.1-8.8 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.1-8.0 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 7.2-9.1 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.0-9.5 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.0-10.2 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 2 out of 7 assignments used, quality = 0.61: HB THR 56 + HB2 GLU 60 OK 45 49 93 100 2.0-4.9 2104/3.0=48, 2105/3.0=46, ~2233=46, 2102/1.8=40...(16) HA ALA 61 + HB2 GLU 60 OK 30 49 63 97 3.8-5.6 3.0/891=56, ~2252=38, 2256/4.0=35, 2.1/1607=34...(12) HA ALA 61 - HB3 GLN 64 far 9 95 10 - 4.1-5.5 HB THR 56 - HB3 GLN 64 far 0 95 0 - 6.6-10.5 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.4-8.5 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.4-9.8 HB THR 56 - QB GLU 67 far 0 60 0 - 9.9-12.7 Violated in 10 structures by 0.09 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.0-11.8 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-2.9 3.0=76, 1.8/2335=65, 3.0/1339=34, 909/908=30...(10) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.8-8.7 Violated in 1 structures by 0.01 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.98: HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.2-2.8 3.0=75, 1.8/2334=64, 3.0/1339=34, 910/908=29...(11) HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.2-6.8 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.7-7.1 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 4.8-6.7 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.1-8.4 Violated in 2 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.8 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 8.4-10.7 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG2 GLN 64 far 0 89 0 - 7.6-9.3 Violated in 20 structures by 3.69 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.7-2.6 907=100, 908/1.8=70, 909/3.0=58, 910/3.0=57...(22) H LEU 62 - HG2 GLN 64 far 9 95 10 - 4.2-5.3 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 3.2-4.2 939=90, 2352/1.8=84, 931/3.0=80, 932/3.0=80...(16) Violated in 2 structures by 0.02 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 99 2.3-3.3 4.0=69, 225/275=55, 2626/2.5=43, 1652/1628=42...(12) QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.4-8.3 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.5-8.2 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.7-10.0 H TRP 72 - QB GLU 67 far 0 68 0 - 7.2-8.5 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HB2 GLN 64 far 0 78 0 - 6.0-7.9 Violated in 20 structures by 2.29 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.5-3.5 909=100, 910/1.8=83, 908/2334=61, 2339/3.0=58...(23) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.3-3.9 931=97, 2348/1.8=88, 201/909=69, 2352/2334=60...(16) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.4-6.7 H LEU 62 - HA TYR 52 far 0 62 0 - 6.1-7.1 H LEU 62 - HA GLN 64 far 0 95 0 - 6.8-7.2 H GLN 64 - HA TYR 52 far 0 70 0 - 7.5-8.4 H LEU 93 - HA TYR 52 far 0 71 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.9-3.6 910=100, 909/1.8=83, 908/2335=60, 2339/3.0=57...(22) H GLN 64 + QB GLU 67 OK 20 67 38 80 4.1-5.1 ~2454=23, ~2453=23, 2.9/2331=22, 208/6.1=18...(12) H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.8-5.8 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.0-6.6 H LEU 62 - HB3 GLN 64 far 0 95 0 - 6.0-7.5 H LEU 45 - QB GLN 71 far 0 65 0 - 6.1-9.1 H LEU 62 - QB GLU 67 far 0 60 0 - 7.7-8.3 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.6-4.2 932=98, 931/1.8=72, 201/910=55, 2352/2335=46...(18) H LEU 65 - QB GLU 67 far 7 67 10 - 4.3-5.3 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.9-8.9 HE ARG 44 - QB GLN 71 far 0 91 0 - 7.2-11.5 H LEU 65 - QB GLN 71 far 0 90 0 - 9.2-10.5 Violated in 18 structures by 0.33 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.83: HA ALA 61 + HG3 GLN 64 OK 83 95 95 93 2.8-4.7 2329/1.8=55, 2330/2334=55, 207/2352=34, 185/3.5=29 HB THR 56 - HG3 GLN 64 far 2 95 3 - 4.3-8.1 Violated in 6 structures by 0.12 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-3.6 908=100, 907/1.8=77, 909/2334=66, 910/2335=65...(22) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.8-6.9 Violated in 2 structures by 0.02 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.97: H LEU 65 + HG3 GLN 64 OK 97 100 98 100 3.8-5.1 2348/2335=77, 931/2334=75, 939/1.8=72, 3.6/1339=68...(15) Violated in 19 structures by 0.37 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.2-3.8 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 0 63 0 - 8.3-9.6 Violated in 20 structures by 4.45 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 99 3.9-4.5 3.0/943=71, 3845/2364=49, 3.6/954=47, 5.8/933=36...(13) HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 2.0-4.2 2368/3.1=68, 2369/3.1=65, 203/933=59, 2380/3.0=47...(16) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.3-8.3 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 6.9-9.3 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.2-10.1 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.1-4.9 2368/3.1=66, 2369/3.1=58, 203/930=58, 779/2366=48...(15) HA ARG 66 + HB2 LEU 65 OK 87 89 100 98 4.0-4.7 ~943=46, 2355/1.8=36, 5.8/930=35, 3845/2365=35...(13) HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.0-8.5 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.3-9.4 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 8.3-11.4 HA3 GLY 94 - HB2 LEU 65 far 0 68 0 - 9.1-10.6 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 9.8-13.0 Violated in 1 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 5.9-7.5 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.9-8.0 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.2-8.1 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.8-9.5 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.1-9.6 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 9.0-10.4 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.2-12.1 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.9-10.6 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-2.5 2.5/281=77, 2014=70, 1.8/2370=66, 772/779=49...(16) HB2 PHE 47 + QD2 LEU 65 OK 83 89 95 98 3.2-4.4 2.4/2404=70, 3.0/2379=46, 4.4/319=43, ~2398=37...(9) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.1-9.2 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.4-11.3 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.84: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.4-4.4 2.4/2402=70, 3.0/3229=58, ~2395=50, 4.0/1171=46...(18) HB2 PHE 92 + QD2 LEU 65 OK 34 63 55 100 4.3-5.6 2.4/2402=70, 3.0/3229=58, 429/1171=52, ~2395=50...(16) HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 6.2-8.2 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.8-7.5 Violated in 1 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-2.5 2261=89, 2374/2.1=68, 779/2368=51, 147/2395=46...(24) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.0-10.0 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 4.2-7.2 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.7-8.3 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 5.3-8.3 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.6-9.5 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 99 1.9-3.7 2365/1.8=74, 945/943=49, 2262/2367=37, 2762/315=36...(11) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.6-9.0 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.85: QG1 VAL 88 + HB2 LEU 65 OK 85 87 100 98 1.8-3.8 2364/1.8=75, 945/4.6=40, 3146=40, 2262/2366=33...(10) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.8-4.7 2261/3.1=88, 2374/3.1=84, 2367/1.8=79, 2375/3.0=75...(13) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 6.1-9.3 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 2.6-3.9 2261/3.1=87, 2366/1.8=80, 2374/3.1=79, 2375/3.0=76...(13) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.7-10.6 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 9 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-2.1 2369/2.1=64, 779/2361=55, 203/936=47, 3.0/887=45...(19) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.1-5.9 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 6.4-8.0 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.8-9.0 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 7.1-8.4 HA2 GLY 94 - QD1 LEU 65 far 0 100 0 - 7.2-8.4 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 7.9-9.1 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.4-9.4 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.94: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 3.5-4.7 2368/2.1=76, 779/2374=56, 203/937=51, 2380/2.1=46...(18) HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.3-5.9 HA2 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.8-8.5 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.1-9.2 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.9-10.3 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 9.2-10.8 Violated in 18 structures by 0.32 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.8-2.5 2.5/281=76, 2011=70, 1.8/2014=61, 775/779=47...(13) HB2 CYS 69 - QD2 LEU 65 poor 15 96 23 68 3.8-6.3 312/319=34, 2547/303=32, 2546/6.3=19, 2550/7.4=6 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.1-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 5.7-6.8 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.8-8.5 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.97: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 + QD2 LEU 65 OK 42 81 60 87 2.5-5.4 2505/3.1=45, 2530/2404=23, 2487/2379=20, 166/793=15...(12) QD2 LEU 87 - QD2 LEU 65 far 5 97 5 - 4.1-7.4 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.0-5.9 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.7-7.6 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.5-8.2 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 3.9-4.5 2261/2.1=76, 2375/2.1=49, 779/2369=44, 147/2402=40...(19) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.4-9.2 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.9-9.0 Violated in 20 structures by 0.47 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 2.5-4.9 2261/2.1=90, 2374/2.1=81, 2367/3.0=54, 2366/3.0=54...(12) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 7.8-11.3 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 9.0-12.7 Violated in 5 structures by 0.08 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.8-11.0 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.4-11.2 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.1-11.7 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.3-10.3 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.6-10.0 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + HA LEU 65 OK 97 97 100 99 1.9-3.6 2485=95, ~2505=37, 2.1/166=30, 306/2386=20...(15) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA PHE 47 + QD2 LEU 65 OK 94 100 100 94 3.2-4.5 101/2404=69, 5.6/319=43, 3.0/2359=34, 7.2/291=25...(6) Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 2.7-4.3 2368/2.1=97, 2369/2.1=96, 4.0/2375=69, 203/2393=65...(17) HA ARG 66 - HG LEU 65 far 5 99 5 - 5.6-6.6 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 6.9-11.4 HA GLU 113 - HG LEU 65 far 0 100 0 - 8.6-12.0 HA2 GLY 94 - HG LEU 65 far 0 99 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.8-3.5 315=97, 2.2/302=84, 319/3.1=83, 2397/3.1=76...(22) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 4.4-5.2 954=87, 209/943=70, 952/5.8=44, 957/3.1=43...(16) HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 8.4-13.1 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 8.5-12.1 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.2-3.6 933=95, 930/1.8=82, 2400/3.1=56, 2408/3.1=54...(20) Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 99 99 100 100 4.5-5.4 954/1.8=82, 956/2505=69, 209/4.6=68, 952/5.8=52...(16) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.6-3.7 315/1.8=93, 319/3.1=84, 2397/3.1=72, ~302=68...(22) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 7.0-12.2 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-3.6 930=94, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(19) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 6.5-8.1 Violated in 20 structures by 2.31 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.8-2.9 102=74, 2404/793=71, 302/3.0=67, 2398/3.7=60...(13) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.1-3.8 315/3.0=75, 2.2/2386=75, 319/793=74, 2397/3.7=64...(12) H GLU 67 + HA LEU 65 OK 82 83 100 99 3.8-4.5 210/3.6=63, 954/3.0=49, 952/5.5=39, 957/3.7=31...(18) H TRP 72 - HA LEU 65 far 0 78 0 - 8.0-9.7 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.2-6.2 201/930=91, 208/4.6=65, 6.7=51, 2390/1.8=48...(15) H LEU 62 + HB2 LEU 65 OK 23 90 25 100 4.7-7.5 887/3.1=72, 888/2366=60, 886/2365=59, ~2368=51...(13) H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.9-8.2 Violated in 15 structures by 0.27 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 97 99 98 100 4.3-6.0 201/933=88, 208/943=73, 2389/1.8=66, 6.7=50...(15) H LEU 62 + HB3 LEU 65 OK 70 90 78 100 4.5-7.0 887/3.1=71, 886/2364=60, 4.4/2367=59, ~2368=50...(12) H LEU 93 - HB3 LEU 65 far 0 100 0 - 7.0-8.0 Violated in 4 structures by 0.07 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.9-4.5 319/2.1=99, 2397/2.1=96, 315/3.0=88, ~2404=75...(16) H GLU 67 + HG LEU 65 OK 62 83 75 99 5.4-7.1 954/3.0=61, 957/2.1=51, 210/5.6=48, 952/6.9=34...(11) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 2 out of 3 assignments used, quality = 0.95: H GLN 64 + HG LEU 65 OK 82 99 83 100 3.8-6.5 181/2393=84, 2389/3.0=58, 208/5.6=54, 2407/2.1=52...(16) H LEU 62 + HG LEU 65 OK 75 90 83 100 4.8-6.8 887/2.1=83, 3.0/2380=72, 4.4/2375=67, ~2368=65...(13) H LEU 93 - HG LEU 65 far 17 100 18 - 5.4-8.4 Violated in 4 structures by 0.12 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.8-4.2 2400/2.1=77, 2408/2.1=74, 935=67, 930/3.0=66...(17) Violated in 2 structures by 0.01 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.8-2.8 3230=95, 3229/2.1=43, 3.0/2401=41, 3.7/2395=40...(24) HA GLN 91 - QD1 LEU 65 far 2 85 3 - 4.1-5.7 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.0-6.4 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.0-10.5 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 2.3-3.2 2402/2.1=54, 3.7/2394=47, 149=45, 147/2361=38...(23) H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.7-7.0 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.1-3.3 284=100, 281/2.1=79, 2.2/271=63, 283/2.1=55...(16) QE PHE 92 + QD1 LEU 65 OK 47 76 63 98 3.8-4.9 2.2/2395=72, 2309/2361=38, ~2402=37, 158/1598=35...(13) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.0-4.1 319/2.1=80, 2.2/2398=67, 315/3.1=59, 318=56...(21) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.2-6.2 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 8.9-12.0 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.9-11.3 Violated in 2 structures by 0.01 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 47 + QD1 LEU 65 OK 93 98 95 100 4.1-5.0 2404/2.1=83, 2.2/2397=74, 304=58, 302/3.1=57...(17) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 10.0-15.1 Violated in 20 structures by 0.48 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 96 99 98 100 3.2-5.1 201/936=65, 208/946=48, 180/906=43, 2389/3.1=36...(20) H LEU 93 + QD1 LEU 65 OK 92 100 93 100 4.1-5.3 3.6/2394=69, 421/2401=55, 440/2395=54, 1173/2361=41...(14) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.6-4.0 887=71, 3.0/2368=70, 3.6/1598=62, 888/2361=54...(19) HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.8-3.5 936=88, 2408/2.1=68, 2393/2.1=64, 930/3.1=58...(22) Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 1.9-3.8 3.0/2394=75, 1170=75, 1171/2.1=64, 1168/3.1=51...(19) Violated in 1 structures by 0.01 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.73: QD PHE 92 + QD2 LEU 65 OK 73 92 80 100 4.2-5.2 2395/2.1=84, 147/2374=52, 3.7/3229=48, 2.4/2360=45...(18) H LEU 96 - QD2 LEU 65 far 0 100 0 - 6.5-7.7 Violated in 20 structures by 0.61 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.0-2.3 281=100, 284/2.1=76, 2.2/272=62, 283/2.1=56...(18) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 6.0-7.0 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.9-3.2 303=90, 2.2/319=68, 2398/2.1=57, 302/3.1=44...(19) Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.7-2.8 319=100, 2.2/2404=70, 2397/2.1=63, 2.2/291=58...(26) H GLU 67 - QD2 LEU 65 far 0 83 0 - 5.0-6.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 7.4-11.0 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.90: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.7-5.2 4.4/281=81, 76/272=71, 3.6/2035=70, 4.6/779=66...(7) H ALA 63 - QD2 LEU 65 far 12 95 13 - 5.6-6.8 H GLU 90 - QD2 LEU 65 far 7 99 8 - 6.0-7.5 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.8-11.4 Violated in 1 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 2 out of 5 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 100 100 100 100 4.4-6.0 181/2408=81, 208/947=60, 2389/3.1=50, 6.3/793=47...(18) H LEU 93 + QD2 LEU 65 OK 57 100 58 100 5.0-6.3 3.6/3229=73, 421/1171=70, 440/2402=64, 1173/2374=60...(12) H LEU 62 - QD2 LEU 65 far 15 98 15 - 5.1-6.4 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.4-9.1 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 9.3-10.4 Violated in 8 structures by 0.05 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.4-4.0 937=88, 2400/2.1=74, 3.0/793=72, 2393/2.1=68...(18) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.9-4.1 1171=99, 2401/2.1=95, 3.0/3229=81, 1168/3.1=76...(18) Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 4.8-9.3 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 88 + QG ARG 66 OK 97 100 98 100 3.7-5.0 3144=98, 2425/2.1=82, 2429/3.3=70, 2.1/2412=63...(12) QG1 VAL 119 - QG ARG 66 far 0 78 0 - 9.2-12.0 Violated in 9 structures by 0.21 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 3.3-5.2 3147/2.1=98, 2.1/3144=93, 2430/3.3=69, 945/942=65...(13) QD2 LEU 86 - QG ARG 66 far 0 92 0 - 7.1-9.4 Violated in 9 structures by 0.11 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 99 100 100 99 4.5-5.9 946/942=77, 6.7=48, 957/4.2=45, 2427/2.1=44...(12) QD1 LEU 84 + QG ARG 66 OK 62 96 88 74 3.7-6.5 2431/3.3=53, 2427/2.1=38, 957/4.2=12 QD1 LEU 87 - QG ARG 66 far 10 96 10 - 5.7-7.6 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.3-8.3 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 6.1-10.7 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.2-7.9 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.2-3.3 3.3=100 HA LEU 62 + QG ARG 66 OK 51 78 75 87 3.9-5.5 211/942=28, 203/6.6=25, 2369/6.7=22, 2368/6.7=20...(11) HA GLU 113 - QG ARG 66 far 0 100 0 - 6.1-9.2 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.4-9.6 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 63 + QG ARG 66 OK 99 100 100 99 1.9-3.0 2422/2.5=76, 2421/2.5=74, 2319/942=70, 214/4.2=28...(8) HA GLN 64 + QG ARG 66 OK 68 76 100 90 4.0-4.7 6.7/942=38, 214/4.2=38, 2453/2459=28, 8.1=24...(8) HA GLU 85 - QG ARG 66 far 0 73 0 - 6.4-9.3 HA TYR 52 - QG ARG 66 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-2.8 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 7 92 8 - 3.0-9.8 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 6.7-12.1 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 9.6-15.5 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 LYS 80 - HD3 ARG 66 far 8 60 13 - 3.8-9.8 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.5-11.8 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 7.9-12.1 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.96: HA ALA 63 + HD3 ARG 66 OK 96 100 100 96 2.0-4.3 2422/1.8=81, 213/2439=48, 2418/2.5=40, 214/2434=21...(6) HA GLN 64 - HD3 ARG 66 far 7 87 8 - 5.7-7.6 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 6.0-10.0 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.3-12.6 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 8.9-11.8 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.97: HA ALA 63 + HD2 ARG 66 OK 97 100 100 97 1.9-4.2 2421/1.8=78, 2319/940=53, 2418/2.5=39, 214/949=22...(9) HA GLN 64 - HD2 ARG 66 far 7 87 8 - 5.3-6.7 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 6.0-10.1 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 8.4-13.3 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 8.9-11.8 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.3 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 2 92 3 - 3.7-10.8 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 6.7-12.1 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 9.3-13.1 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 4.8-11.3 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.5-11.8 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 7.9-12.1 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 8.8-13.6 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.0-3.6 2.1/3147=82, 3144/2.1=75, 3145=71, 2429/2.5=70...(12) QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.0-3.5 3147=100, 2.1/2425=72, 2430/2.5=59, 945/941=55...(15) QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.6-7.9 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.87: QD1 LEU 65 + QB ARG 66 OK 69 100 70 99 4.4-5.6 946/941=66, 5.8=43, 957/952=36, ~947=36...(11) QD1 LEU 84 + QB ARG 66 OK 59 96 98 63 1.9-5.2 2431/2.5=48, 2413/2.1=21, 957/952=10 QD1 LEU 87 - QB ARG 66 poor 17 96 28 65 4.3-6.6 6.6/3147=29, 2431/2.5=29, 6.6/2425=28, 173/5.8=3 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 7.0-8.4 Violated in 1 structures by 0.02 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.8 3.3=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.2-7.2 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.5-9.9 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 88 + HA ARG 66 OK 99 100 100 99 2.0-3.1 2425/2.5=52, 2.1/2430=50, 3144/3.3=46, 944/3.0=45...(14) QG2 VAL 88 - HA GLU 113 far 0 57 0 - 5.5-8.4 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.2-4.3 2.1/2429=86, 3147/2.5=83, 945/3.0=62, 2412/3.3=48...(17) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.1-6.3 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 5.1-7.5 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.8-9.0 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.1-8.0 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.5-11.0 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 9.9-11.5 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 9.9-12.5 Violated in 9 structures by 0.04 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.71: QD1 LEU 84 + HA ARG 66 OK 57 96 95 62 1.9-4.9 3002/2546=24, 2427/2.5=23, 2560/2541=17, 2413/3.3=14...(6) QD1 LEU 87 + HA ARG 66 OK 34 96 55 65 3.3-5.5 6.6/2429=22, 6.6/2430=21, 2560/2541=16, 2563/2546=15...(9) QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.1-5.9 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.7-6.2 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 7.1-8.4 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 8.3-9.8 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 8.6-11.8 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.2-12.4 Violated in 8 structures by 0.06 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.8-2.6 4.2=100 QE PHE 47 + QG ARG 66 OK 26 87 30 98 5.3-7.1 316/3144=66, 2762/2412=51, 319/6.7=33, 2438/3.3=29...(11) HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 6.9-11.8 Violated in 20 structures by 4.05 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 3.9-5.4 952/3.3=93, 949/1.8=93, 209/2439=76, 953/2.5=69...(14) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.3-9.4 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.0-16.6 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 6.7-10.3 Violated in 20 structures by 2.98 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 3.3-4.9 952/3.3=95, 949=89, 2434/1.8=81, 209/940=75...(14) QE PHE 47 - HD2 ARG 66 far 2 76 3 - 6.3-8.9 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.0-16.6 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.1-15.2 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 3.2-3.6 952=98, 209/941=69, 953/2.1=49, 949/3.3=43...(23) QE PHE 47 - QB ARG 66 far 2 76 3 - 4.8-6.3 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 8.0-12.4 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 5 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 68 76 93 97 3.9-5.5 316/2429=47, 2762/2430=37, 311/2541=35, 312/2546=27...(14) HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.0-11.7 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.0-10.6 QE PHE 47 - HA GLU 113 far 0 37 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.2-4.8 940/1.8=92, 942/2.5=90, 941/3.3=89, 209/2434=50...(11) H GLU 81 - HD3 ARG 66 poor 15 65 23 - 4.5-11.0 H GLU 81 - HD2 ARG 78 far 0 39 0 - 5.8-11.0 Violated in 3 structures by 0.01 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + HD3 ARG 66 far 0 57 0 - 7.9-10.2 Violated in 20 structures by 4.58 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.9-4.4 942/2.5=91, 941/3.3=90, 940=85, 2439/1.8=84...(14) H GLU 81 - HD2 ARG 78 far 1 46 3 - 5.8-11.0 H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.1-10.1 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.8-3.0 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 5.7-9.6 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 6.1-8.8 H GLU 81 - HA GLU 113 far 0 38 0 - 8.2-12.5 H ARG 66 - HA GLU 113 far 0 53 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.93: H LEU 68 + HA ARG 66 OK 86 99 95 92 4.1-5.1 963/3.6=60, 973/5.5=36, 6.9=21, 2477/7.0=17...(10) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.6-3.9 2.9/1623=73, 565/567=55, 975=51, 544/2.9=45...(15) H LEU 89 - HA ARG 66 far 0 95 0 - 6.4-7.8 H LEU 89 - HA GLU 113 far 0 50 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.8 3.3=100 H GLU 81 - QB ARG 66 far 2 78 3 - 4.2-7.6 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + QB ARG 66 far 6 57 10 - 5.3-7.0 Violated in 20 structures by 1.44 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.2-6.2 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.0-5.4 2457/1.8=82, 281/268=61, 956/2468=61, 970/5.2=59...(14) QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 7.8-12.5 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 7.8-10.5 Violated in 10 structures by 0.12 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLU 67 OK 99 99 100 100 2.4-4.5 2455/1.8=85, 3.5/270=69, 3.5/268=66, ~2473=43...(10) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 5.7-8.5 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.6-11.3 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.2-12.9 Violated in 4 structures by 0.06 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.94: HA GLN 64 + HG3 GLU 67 OK 94 100 100 94 3.5-5.0 2454/1.8=78, 2466/2.5=48, 214/2468=34, 8.1/2459=16 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.0-8.0 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.1-10.8 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 9.5-12.3 Violated in 10 structures by 0.11 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 64 + HG2 GLU 67 OK 96 100 100 96 2.0-3.5 2453/1.8=76, 2466/2.5=48, 3.6/2478=43, 214/950=35...(6) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.4-7.0 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.0-10.9 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.32: HG2 GLN 71 + HG2 GLU 67 OK 32 99 33 100 3.8-6.0 2452/1.8=70, 3.5/2473=58, 3.5/2471=52, ~270=39...(12) HG2 GLN 64 - HG2 GLU 67 far 5 93 5 - 4.4-6.9 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.3-11.2 Violated in 20 structures by 1.17 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.79: QG ARG 66 + HG2 GLU 67 OK 79 89 90 99 4.0-5.6 2459/1.8=70, 2235/2.5=68, 4.2/950=63, 6.6/2478=27...(12) QB ALA 63 - HG2 GLU 67 poor 16 71 23 - 4.7-6.1 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 8.4-11.3 Violated in 17 structures by 0.36 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.8-5.0 2451/1.8=78, 2.1/2458=68, 956/950=65, 2534/2477=59...(15) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.3-9.2 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 7.2-12.6 Violated in 5 structures by 0.06 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.9-5.1 2.1/2457=86, ~2451=65, 971/5.2=64, 7.0/950=41...(12) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.77: QG ARG 66 + HG3 GLU 67 OK 77 89 88 100 5.0-6.0 2456/1.8=88, 2235/2.5=73, 4.2/2468=65, 6.0/191=46...(9) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.0-6.9 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.1-10.4 Violated in 20 structures by 0.56 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.3 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 92 2.4-3.0 3.0=64, 2226/3.0=24, 1765/2465=19, ~135=15...(13) HG2 GLU 67 - HB3 GLN 64 far 5 68 8 - 3.2-4.9 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.0-9.5 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.9-8.7 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 7.2-10.8 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.2-6.0 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.7-6.7 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.1-8.6 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.9-8.6 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.1-10.5 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.90: QG ARG 66 + QB GLU 67 OK 87 89 100 98 2.6-3.5 4.2/951=46, 2456/2.5=43, 2459/2.5=36, ~952=27...(16) QB ALA 63 + QB GLU 67 OK 29 71 95 42 3.7-4.5 4.9/2466=19, 953/951=13, ~214=11, 934/8.4=6 QB ALA 63 - HB2 GLU 60 poor 18 66 28 - 4.0-4.9 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.8-5.2 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.6-6.5 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.2-9.9 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.78: QD2 LEU 68 + QB GLU 67 OK 59 99 60 100 2.8-6.0 970/4.0=54, 956/951=52, 2457/2.5=48, 2451/2.5=47...(17) HG LEU 65 + HB3 GLN 64 OK 27 68 45 88 3.1-7.4 2393/4.6=40, 283/276=37, 2392/910=18, 270/265=16...(10) QD2 LEU 68 + HB3 GLN 64 OK 27 66 53 77 2.5-6.5 2.1/2464=37, 2505/7.2=18, 283/276=14, ~2499=14...(9) HG LEU 65 - QB GLU 67 far 0 100 0 - 6.2-8.1 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 7.1-9.9 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.4-11.0 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.6-12.0 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.0-13.2 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.1-12.9 Violated in 10 structures by 0.09 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.80: QD1 LEU 68 + HB3 GLN 64 OK 63 67 100 94 2.3-4.6 279/276=61, 2513/910=39, 2485/6.0=32, 2499/3.0=24...(7) QD1 LEU 68 + QB GLU 67 OK 47 100 48 100 2.3-6.3 971/4.0=58, 2458/2.5=45, 195/5.2=42, 2.1/2463=41...(17) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.8-11.3 Violated in 6 structures by 0.03 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 60 OK 77 90 85 100 1.9-5.0 2233/1.8=75, 2229/3.0=58, 2231/138=58, 894/891=53...(19) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 5.7-7.6 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.6-9.5 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.7-8.5 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.2-8.3 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.3-8.8 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.6-10.5 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.7-10.0 Violated in 5 structures by 0.20 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 11 assignments used, quality = 0.93: HA GLN 64 + QB GLU 67 OK 77 100 100 77 1.8-3.6 2454/2.5=35, 2453/2.5=33, 1340=25, 214/951=23...(6) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-3.0 3.0=100 HA ALA 63 - QB GLU 67 far 6 76 8 - 4.0-4.9 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.2-7.6 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.1-6.6 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.5-9.4 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.1-8.8 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.1-8.0 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 7.2-9.1 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.0-10.2 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-3.5 268=100, 1.7/270=96, 2471/1.8=85, ~2473=69...(9) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.8-4.4 951/2.5=89, 950/1.8=86, 3.0/191=70, 4.8=62...(13) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 7.9-9.4 Violated in 10 structures by 0.08 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-3.9 270=100, 1.7/268=84, 2473/1.8=81, ~2471=53...(9) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.0-4.7 268/1.8=88, 1.7/2473=87, ~270=68, 3.5/2455=61...(9) Violated in 3 structures by 0.05 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.6-4.0 950=99, 951/2.5=87, 2468/1.8=73, ~191=43...(14) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.52: HE21 GLN 71 + HG2 GLU 67 OK 52 100 53 100 2.9-5.5 270/1.8=82, 1.7/2471=66, ~268=54, 3.5/2455=51...(9) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.5-12.7 Violated in 16 structures by 0.84 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.3-8.8 H GLU 67 - HA GLU 60 far 0 88 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.6-3.9 5.2=100 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.9-3.2 5.2=81, 973/2.5=80, 217/950=78, 2534/2457=54...(10) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.75: H LEU 65 + HG2 GLU 67 OK 75 90 90 93 4.6-6.2 3.6/2454=76, 6.6/2456=39, 7.4/950=34, 935/2457=15 Violated in 8 structures by 0.27 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.3 951=100, 950/2.5=47, 2468/2.5=38, 217/4.0=33...(21) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-5.8 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.4-8.3 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.5-8.2 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H GLN 71 + HA GLU 67 OK 85 89 98 98 4.3-5.1 220=76, 4.6/196=45, 273/2591=37, 5.0/2596=35...(8) H ARG 74 - HA GLU 67 far 0 71 0 - 6.9-8.6 Violated in 20 structures by 0.49 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 0 78 0 - 5.3-6.2 H ARG 74 + QB GLU 67 far 0 83 0 - 8.3-9.6 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.4-10.2 Violated in 20 structures by 1.54 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.77: HB2 PHE 47 + QD2 LEU 68 OK 62 68 93 99 1.7-4.4 1.8/2508=43, 3.0/2487=39, 2.4/2530=39, ~306=30...(15) HB2 PHE 50 + QD2 LEU 68 OK 40 96 48 88 3.4-5.6 2013/2.1=38, ~279=34, ~2510=31, ~2009=28...(9) QD ARG 46 - QD2 LEU 68 far 10 99 10 - 2.0-7.6 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.6-8.4 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.4-10.9 Violated in 4 structures by 0.10 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.7-3.8 3.0/2486=61, 2.4/306=55, 1.8/2496=48, ~2508=42...(13) HB2 PHE 50 + QD1 LEU 68 OK 97 100 98 99 2.0-4.8 2.5/279=81, 2013=63, 1.8/2009=55, 772/778=44...(9) QD ARG 46 - QD1 LEU 68 far 10 98 10 - 1.8-7.2 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 65 + QD1 LEU 68 OK 97 97 100 99 1.9-3.6 2378=94, ~2505=37, 102/306=32, 166/2.1=29...(16) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 7.3-14.6 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.8-3.7 1975=86, 2487/2.1=53, 3.0/2512=43, 3.7/306=37...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 1.9-4.1 1975/2.1=79, 3.0/2508=58, 3.0/2533=54, 101/2530=51...(12) Violated in 0 structures by 0.00 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.91: HG2 GLN 71 + HA LEU 68 OK 91 99 100 93 1.8-3.6 271/2516=61, 2507/809=42, 2455/6.8=27, 2.5/193=27...(6) HA ARG 44 - HA LEU 68 far 4 85 5 - 5.0-8.6 QB PRO 40 - HA LEU 68 far 0 78 0 - 7.5-10.5 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.8-8.1 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 7.0-14.3 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 5.9-11.3 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.4-10.0 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 ARG 70 - HA LEU 68 far 7 99 8 - 4.3-7.9 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 6.2-11.0 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.1-8.9 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 2.5-5.1 3.0/2486=86, 2508/2.1=82, 2.4/306=73, 675/2512=63...(13) HB2 CYS 49 - QD1 LEU 68 far 6 60 10 - 4.7-8.2 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 6.8-9.0 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 7.2-10.1 Violated in 2 structures by 0.01 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 3 out of 4 assignments used, quality = 0.73: HG2 GLN 64 + QD1 LEU 68 OK 42 99 48 89 4.5-6.7 907/2513=50, 3.0/2464=41, 1.8/2499=35, 6.8/2485=31 HG2 GLN 71 + QD1 LEU 68 OK 34 95 38 96 4.0-6.9 2488/195=61, 2507/2.1=45, 2455/2458=41, ~281=39...(6) HA ARG 44 + QD1 LEU 68 OK 28 93 40 76 4.6-6.7 1846/2512=39, 1809/2496=25, 2507/2.1=24, 1810/2484=21...(6) QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.2-10.4 Violated in 10 structures by 0.13 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.9-5.7 2009=100, 2.5/279=97, 1.8/2013=84, 263/269=64...(7) HB2 CYS 69 + QD1 LEU 68 OK 42 95 45 98 3.2-6.6 4.0/2515=65, 1.8/2499=45, 6.1/195=42, 2547/306=41...(9) HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 7.1-10.6 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 9.3-17.0 Violated in 2 structures by 0.01 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 2 out of 3 assignments used, quality = 0.72: HB3 CYS 69 + QD1 LEU 68 OK 52 97 55 96 2.2-7.0 4.0/2515=64, 6.1/195=41, 2542/306=37, 7.1=31...(9) HG3 GLN 64 + QD1 LEU 68 OK 41 90 53 87 4.2-6.4 2351/2513=45, 3.0/2464=42, 1.8/2497=32, 6.8/2485=32 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.6-10.5 Violated in 10 structures by 0.14 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.4 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 6.1-13.2 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 8.6-14.8 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.3-3.1 3.1=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.8-7.6 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.3-9.6 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.5-8.9 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.3-8.4 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.5-8.5 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.55: QB ALA 43 + QD2 LEU 68 OK 55 87 70 90 2.6-5.8 1633=56, 2.1/1582=44, 1528/2.1=34, 125/208=9...(10) QG ARG 66 - QD2 LEU 68 far 0 100 0 - 4.6-7.4 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.5-7.7 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.0-9.7 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 6.8-9.0 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 6.8-9.4 Violated in 17 structures by 0.76 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 5 assignments used, quality = 0.33: HB2 LEU 65 + QD2 LEU 68 OK 33 100 50 66 3.0-7.0 ~2485=17, ~2378=17, 3.0/166=14, 1.8/178=13...(9) QB ARG 46 - QD2 LEU 68 poor 18 71 25 - 2.8-5.8 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 4.9-6.3 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.8-11.1 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 9.7-14.2 Violated in 20 structures by 1.81 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.2-3.2 3.1=100 QB GLN 71 - QD2 LEU 68 poor 17 68 25 - 2.6-5.5 HB3 GLN 64 - QD2 LEU 68 poor 14 68 20 - 2.5-6.5 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 7.9-11.1 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 8.9-13.2 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.2-12.6 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.82: HG2 GLN 71 + QD2 LEU 68 OK 71 100 73 98 2.4-6.0 2488/809=56, 3.5/281=52, 3.5/282=47, 271/278=41...(9) HA ARG 44 + QD2 LEU 68 OK 38 60 73 86 3.8-6.5 4.5/2504=55, 5.4/1582=37, 6.8/2532=23, 1846/2533=16...(8) HG2 GLN 64 - QD2 LEU 68 far 4 78 5 - 4.4-8.5 Violated in 6 structures by 0.04 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.61: HB3 PHE 47 + QD2 LEU 68 OK 61 65 93 100 2.0-5.8 2.4/2530=68, 3.0/2487=66, 1.8/2483=59, 2496/2.1=59...(16) HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.1-10.1 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 6.4-8.7 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.5-10.3 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 6.8-10.2 Violated in 4 structures by 0.20 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.77: H PHE 50 + QD1 LEU 68 OK 77 83 95 98 3.2-6.0 778=69, 4.6/279=59, 4.0/2013=49, 4.0/2009=48 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.1-9.2 H LEU 96 - QD1 LEU 68 far 0 83 0 - 10.0-12.0 Violated in 15 structures by 0.36 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 1.9-3.5 279=100, 2.2/269=61, 2.5/2013=44, 2.5/2009=42...(8) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.90: QE PHE 50 + QD1 LEU 68 OK 70 83 85 99 3.5-5.2 2.2/279=84, 269=79, 4.4/2013=34, 4.4/2009=33...(7) QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.8-3.9 306=51, 3.7/2486=50, 2.4/2496=43, 301/3.1=38...(18) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 99 3.1-5.0 3.0/2486=80, 675/2496=51, 131/306=47, ~2487=46...(7) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 5.9-8.2 Violated in 3 structures by 0.03 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.54: H GLN 64 + QD1 LEU 68 OK 54 97 63 89 4.6-6.7 6.3/2485=49, 910/2464=42, 907/2497=28, 2351/2499=28...(6) H LEU 45 - QD1 LEU 68 far 2 99 3 - 6.2-8.0 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.3-9.4 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.2-11.2 Violated in 16 structures by 0.69 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.8-4.3 971=93, 970/2.1=82, 2528/2.1=77, 3.0/195=73...(19) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.4-10.6 Violated in 2 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 1.8-4.5 987/3.1=62, 959/971=59, 3.6/195=58, 2535/2.1=48...(14) H GLY 39 - QD1 LEU 68 far 0 85 0 - 9.1-15.3 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.6-11.7 Violated in 15 structures by 0.19 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.93: H GLN 71 + HA LEU 68 OK 93 100 100 93 3.3-4.1 271/2488=57, 278/809=47, 220/5.4=38, 3.3/193=23...(6) Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 47 + HB2 LEU 68 OK 95 100 95 100 1.8-5.7 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=68...(17) Violated in 12 structures by 0.45 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.76: H GLU 67 + HB2 LEU 68 OK 59 60 100 98 4.1-5.9 217/4.0=48, 956/3.1=46, 7.0=40, 951/5.9=33...(13) QE PHE 47 + HB2 LEU 68 OK 41 97 43 100 3.7-7.6 2.2/301=97, ~2523=64, 91/4.3=64, 2524/1.8=62...(13) H TRP 72 - HB2 LEU 68 far 2 95 3 - 5.9-7.7 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 7.3-13.5 Violated in 8 structures by 0.22 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.5 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 2.1-4.9 301/1.8=96, 306/3.1=79, 2530/3.1=65, 2.2/2524=50...(16) Violated in 9 structures by 0.07 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.41: QE PHE 47 + HB3 LEU 68 OK 41 90 45 100 4.2-7.0 2.2/2523=84, ~301=77, ~2519=62, 91/4.3=59...(15) H TRP 72 - HB3 LEU 68 poor 12 99 23 55 5.3-7.8 247/6.0=45, 2531/3.1=15, 1843/1152=1 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 6.8-13.2 Violated in 18 structures by 1.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.6 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.2-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 5 assignments used, quality = 0.79: QE PHE 47 + HG LEU 68 OK 56 83 68 100 3.8-7.2 ~306=75, ~2530=65, ~301=63, ~2523=54...(15) H GLU 67 + HG LEU 68 OK 52 99 53 100 3.4-6.7 956/2.1=91, 217/2528=83, 5.8/194=54, 951/6.9=44...(14) HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 7.5-12.4 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 7.9-12.6 HZ2 TRP 72 - QG PRO 38 far 0 76 0 - 9.9-14.3 Violated in 13 structures by 0.20 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.7-4.4 2534/2.1=75, 971/2.1=66, 3.0/194=64, 5.2=46...(12) H LEU 68 - QG PRO 38 far 0 85 0 - 8.6-15.8 H LEU 89 - HG LEU 68 far 0 71 0 - 9.4-13.3 Violated in 11 structures by 0.10 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.95: H GLY 39 + QG PRO 38 OK 84 85 100 100 1.8-3.0 640/2.0=67, 3.5/3=63, 4.8=55, 646/1526=32...(15) H CYS 69 + HG LEU 68 OK 67 97 70 99 2.0-5.2 2515/2.1=66, 987/3.0=60, 3.6/194=52, 4.9=49...(12) H CYS 69 - QG PRO 38 far 0 98 0 - 9.1-14.9 H GLY 39 - HG LEU 68 far 0 83 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.6-4.6 306/2.1=90, 301/3.1=76, 2.4/2508=72, 101/2487=62...(24) Violated in 1 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 3 out of 4 assignments used, quality = 0.92: QE PHE 47 + QD2 LEU 68 OK 67 100 68 100 2.6-6.2 2.2/2530=71, ~306=57, 4.4/2508=47, ~301=43...(23) H GLU 67 + QD2 LEU 68 OK 61 76 80 100 2.8-6.1 956=66, 4.6/970=54, 5.8/809=41, 4.8/2457=39...(20) H TRP 72 + QD2 LEU 68 OK 34 85 43 95 4.2-7.2 1652/1633=58, 193/278=40, 247/6.1=28, 2622/2507=27...(10) HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 5.6-9.2 Violated in 3 structures by 0.02 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.30: H ARG 46 + QD2 LEU 68 OK 30 89 35 98 4.4-7.2 1653/1633=55, 397/2533=54, 662/2508=44, 658/2487=42...(9) H LEU 87 - QD2 LEU 68 far 0 98 0 - 7.2-11.0 Violated in 19 structures by 1.14 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.86: H PHE 47 + QD2 LEU 68 OK 86 90 95 100 3.0-5.4 3.0/2487=74, 4.0/2508=58, 397/2532=54, ~2486=52...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 5.9-9.9 H ALA 95 - QD2 LEU 68 far 0 83 0 - 9.3-11.9 Violated in 4 structures by 0.08 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.6-4.2 970=85, 3.0/809=75, 2528/2.1=65, 971/2.1=62...(17) H LEU 89 - QD2 LEU 68 far 0 73 0 - 7.6-11.2 Violated in 4 structures by 0.07 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 2 out of 3 assignments used, quality = 0.88: H CYS 69 + QD2 LEU 68 OK 80 83 98 100 1.7-4.6 3.6/809=63, 2515/2.1=60, 959/970=51, 987/3.1=47...(16) H LEU 65 + QD2 LEU 68 OK 37 83 48 94 3.7-6.8 4.0/2505=55, ~2485=34, ~2378=33, 3.0/166=25...(12) HE ARG 44 - QD2 LEU 68 far 0 73 0 - 7.7-10.8 Violated in 6 structures by 0.07 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.80: HB2 TRP 72 + HA CYS 69 OK 56 81 70 99 2.1-6.4 1.8/2553=71, 122/123=58, 3.9/247=57, 2638=52...(8) HB2 PHE 47 + HA CYS 69 OK 54 65 98 85 2.8-4.9 ~200=38, ~2547=33, ~2542=32, ~96=32 Violated in 1 structures by 0.02 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 + HA CYS 69 poor 19 63 30 - 2.4-7.3 Violated in 15 structures by 1.71 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 3 out of 4 assignments used, quality = 0.99: H TRP 72 + HA CYS 69 OK 94 95 100 100 3.3-3.9 247=94, 228/2553=48, 229/2638=41, 6.0/123=32...(11) QE PHE 47 + HA CYS 69 OK 73 97 75 100 4.2-5.5 311/3.0=67, 91/3.0=62, 312/3.0=51, 316/3150=49...(13) HZ2 TRP 72 + HA CYS 69 OK 26 99 30 86 3.6-8.0 119/213=44, 5.0/123=42, 6.5/2553=25, 6.5/2638=22...(9) H GLU 67 - HA CYS 69 far 0 60 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.99: H LEU 73 + HA CYS 69 OK 95 99 98 98 3.5-5.0 315/247=61, 3.8/2555=58, 750/2553=48, 4.2/2638=38...(9) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 6 assignments used, quality = 0.96: HA ARG 66 + HB3 CYS 69 OK 96 99 100 97 2.3-4.9 2546/1.8=72, 2429/2557=63, 184/3.0=18, 2431/2560=16...(10) HA GLU 81 - HB3 CYS 69 far 0 65 0 - 5.8-9.6 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.0-9.7 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.2-9.5 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.2-10.6 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.2-11.2 Violated in 3 structures by 0.05 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.1-4.9 2.2/311=88, 2547/1.8=81, 3165/2557=63, ~312=56...(15) Violated in 0 structures by 0.00 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 2.2-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.6 986=99, 984/1.8=85, 198/4.3=45, 91/311=40...(11) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 66 + HB2 CYS 69 OK 99 99 100 99 2.0-3.7 2541/1.8=86, 2429/2561=70, 3.6/2550=30, 2431/3002=28...(12) HA GLU 81 - HB2 CYS 69 far 5 65 8 - 5.3-9.6 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.1-9.8 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 6.9-9.0 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.0-9.1 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.0-5.3 2542/1.8=76, 2.2/312=72, ~311=70, 3165/2561=59...(17) Violated in 2 structures by 0.03 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 4 assignments used, quality = 0.94: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.3-5.0 311=83, 2.2/2542=65, 312/1.8=64, 91/986=56...(11) H GLU 67 + HB3 CYS 69 OK 32 100 33 98 4.6-7.1 3.6/2541=59, 195/4.3=54, 199/986=42, 2550/1.8=37...(12) HH2 TRP 72 + HB3 CYS 69 OK 21 96 38 60 4.0-7.4 ~213=42, 205/2560=25, ~2538=5, ~2550=1 HZ2 TRP 72 - HB3 CYS 69 lone 4 81 33 14 3.1-8.8 3095/2560=6, 2538/3.0=4, 2550/1.8=2, ~253=2 Violated in 2 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.98: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.7-5.1 311/1.8=83, 312=70, 2.2/2547=69, 91/984=55...(13) H GLU 67 + HB2 CYS 69 OK 85 100 88 97 4.5-6.2 3.6/2546=56, 195/4.3=55, 199/984=41, 956/7.1=26...(13) HZ2 TRP 72 - HB2 CYS 69 poor 5 81 30 21 3.7-8.8 ~2549=8, 3095/2563=6, 2538/3.0=4, 2.8/253=2 HH2 TRP 72 - HB2 CYS 69 far 5 96 5 - 3.3-7.6 Violated in 2 structures by 0.01 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.3-3.8 4.3=100 H LEU 73 - HB2 CYS 69 far 9 63 15 - 4.5-6.6 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.4 984=96, 986/1.8=85, 198/4.3=44, 91/312=33...(11) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.90: HB3 TRP 72 + HA CYS 69 OK 90 97 93 100 3.2-5.7 2637=85, 228/247=69, 1.8/2638=66, 124/123=65...(9) Violated in 17 structures by 0.39 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 88 + HA CYS 69 OK 92 100 93 100 4.0-5.8 3150=92, 2561/3.0=84, 2557/3.0=82, 992/3.6=70...(8) ?HB3 LEU 73 - HA CYS 69 lone 5 99 43 11 4.0-7.8 2557/3.0=4, 992/3.6=4, 2561/3.0=3 Violated in 5 structures by 0.05 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.26: ?HB3 LEU 73 + HA CYS 69 OK 26 100 28 95 4.0-7.8 2562/3.0=79, 2564/3.0=35, 208/123=28, 991/3.6=23...(9) QG1 VAL 88 - HA CYS 69 far 2 68 3 - 4.9-7.8 Violated in 19 structures by 2.41 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 84 + HA CYS 69 OK 70 81 88 99 4.1-6.0 990/3.6=50, 3002/3.0=46, 2996/5.4=45, 2573/5.1=41...(12) QD1 LEU 87 + HA CYS 69 OK 69 81 100 86 2.4-5.0 6.6/3150=33, 216/213=32, 3094/123=28, 2563/3.0=26...(8) ?HB3 LEU 73 - HA CYS 69 poor 19 96 38 52 4.0-7.8 209/123=15, 2636/2638=15, 754/2539=15, 2634/2553=9...(8) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 88 + HB3 CYS 69 OK 95 100 95 100 2.5-4.0 2561/1.8=76, 3150/3.0=65, 2429/2541=50, 316/311=48...(9) ?HB3 LEU 73 - HB3 CYS 69 lone 3 99 33 9 2.8-8.7 2554/3.0=4, 2561/1.8=3, 992/4.3=3 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.36: ?HB3 LEU 73 + HB3 CYS 69 OK 36 100 38 97 2.8-8.7 2555/3.0=89, 2564/1.8=41, 991/4.3=23, 1904/6.1=18...(6) Violated in 17 structures by 2.32 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 92 100 93 99 2.3-5.6 3002/1.8=64, 990/4.3=46, ~3005=45, 2996/6.1=39...(13) QD1 LEU 87 + HB3 CYS 69 OK 87 100 100 87 1.7-4.3 2563/1.8=37, 6.6/2557=28, 318/311=22, 1123/1116=21...(9) QD1 LEU 65 - HB3 CYS 69 far 10 97 10 - 4.9-8.1 ?HB3 LEU 73 - HB3 CYS 69 lone 7 95 38 18 2.8-8.7 2556/3.0=8, 277/7.6=5, 990/4.3=3, 2563/1.8=3 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.8-11.5 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.94: QG2 VAL 88 + HB2 CYS 69 OK 94 100 95 99 2.1-3.8 2557/1.8=72, 3150/3.0=63, 2429/2546=45, 992/4.3=39...(9) ?HB3 LEU 73 - HB2 CYS 69 lone 3 99 25 10 3.7-8.6 2554/3.0=4, 2557/1.8=4, 992/4.3=3 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.36: ?HB3 LEU 73 + HB3 CYS 69 OK 36 100 38 96 2.8-8.7 2555/3.0=89, 2564/1.8=42, 991/4.3=22, 1904/6.1=14...(6) QG1 VAL 88 - HB3 CYS 69 poor 17 68 25 - 3.6-6.3 Violated in 17 structures by 2.32 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB2 CYS 69 OK 94 100 95 100 2.4-5.6 3002=67, 990/4.3=46, 2.3/3005=44, 2560/1.8=39...(14) QD1 LEU 87 + HB2 CYS 69 OK 89 100 100 89 2.0-4.2 2560/1.8=37, 6.6/2561=29, 3117/3005=28, 2556/3.0=20...(9) QD1 LEU 65 - HB2 CYS 69 far 10 97 10 - 5.0-7.5 ?HB3 LEU 73 - HB2 CYS 69 lone 5 95 30 19 3.7-8.6 2556/3.0=8, 277/7.6=5, 2560/1.8=3, 990/4.3=3 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.1-10.6 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.53: QG1 VAL 88 + HB2 CYS 69 OK 35 68 53 98 2.9-6.0 2.1/2561=75, ~2557=52, ~3150=42, ~2554=30...(8) ?HB3 LEU 73 + HB2 CYS 69 OK 27 100 28 100 3.7-8.6 2562/1.8=95, 2555/3.0=90, 991/4.3=22, 1904/6.1=14...(6) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 10.0-12.8 Violated in 17 structures by 0.53 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.3-4.7 5.2=100 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.8-9.9 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.6-11.5 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 7.7-14.0 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 84 + HD3 ARG 70 OK 90 100 90 100 2.9-6.0 2570/1.8=82, 2574/3.0=81, 2572/3.0=76, 2573/3.3=71...(12) QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 6.6-9.3 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 9.1-12.5 Violated in 14 structures by 0.27 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QD LYS 80 - HD3 ARG 70 far 12 100 13 - 3.4-7.5 QE MET 83 - HD3 ARG 70 far 3 63 5 - 2.6-7.7 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 5.4-8.1 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 QG PRO 75 + HD3 ARG 70 OK 35 100 40 88 3.3-6.6 ~2682=24, ~2678=24, 2.2/2675=20, 2702=17...(13) QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.2-9.5 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.72: QD1 LEU 84 + HD2 ARG 70 OK 72 100 73 100 1.9-6.0 2574/3.0=78, 2567/1.8=75, 2572/3.0=73, 2996/214=71...(12) QD1 LEU 87 - HD2 ARG 70 far 2 100 3 - 5.3-9.2 ?HB3 LEU 73 - HD2 ARG 70 far 2 95 3 - 5.1-9.1 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 8.5-11.7 Violated in 19 structures by 0.72 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.4-9.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 6.9-11.3 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 8.0-14.0 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.67: QD1 LEU 84 + HG3 ARG 70 OK 67 89 75 100 2.4-5.6 2574/1.8=83, 2573/2.5=64, 2996/3.8=57, 2570/3.0=49...(14) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 5.9-8.7 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.3-11.5 Violated in 19 structures by 0.67 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 1.8-3.7 2996/2.5=79, 2574/2581=73, 2572/2.5=66, 2570/3.3=47...(14) ?HB3 LEU 73 - QB ARG 70 far 17 95 18 - 4.1-7.2 QD1 LEU 87 - QB ARG 70 far 0 100 0 - 4.9-7.0 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.6-9.2 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.1-9.6 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.57: QD1 LEU 84 + HG2 ARG 70 OK 57 77 75 99 2.8-5.5 2572/1.8=64, 2573/2581=55, 2996/3.8=48, 2570/3.0=41...(13) ?HB3 LEU 73 - HG2 ARG 70 far 2 70 3 - 4.5-9.1 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 5.4-8.5 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 8.5-11.5 Violated in 18 structures by 0.86 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 poor 9 46 20 - 3.0-8.3 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 5.9-9.5 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 7.5-11.1 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 8.8-13.3 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 QG PRO 75 - HD2 ARG 70 far 10 100 10 - 3.5-6.6 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 5.8-9.6 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 83 - HD2 ARG 70 far 3 63 5 - 3.0-8.5 QD LYS 80 - HD2 ARG 70 far 2 100 3 - 3.5-8.5 QB LEU 84 - HD2 ARG 70 far 2 97 3 - 4.1-8.3 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.3-4.4 214=99, 1193/3.0=87, 2996/2570=75, 213/3.0=73...(17) Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 6 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 far 9 89 10 - 3.3-7.8 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 4.6-7.4 QE MET 83 - HG3 ARG 70 far 0 51 0 - 4.7-8.1 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 5 assignments used, quality = 0.90: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 + HG3 ARG 70 OK 27 90 33 92 2.2-6.5 2.2/2682=47, 2.2/2678=46, 6.0/2604=16, 2702/3.0=15...(11) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 6.8-10.8 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 6.9-11.5 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 9 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=92, 1193/2.5=25, 2574/2573=18, 2607/3.3=16...(14) QD LYS 80 - QB ARG 70 far 7 100 8 - 2.7-6.5 QB LEU 84 - QB ARG 70 far 2 97 3 - 3.2-6.1 QE MET 83 - QB ARG 70 far 0 63 0 - 3.7-6.1 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 7.1-12.8 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 8.1-12.4 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.9-12.0 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.2-11.9 Violated in 12 structures by 0.01 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 1.9-4.1 2081/1.8=77, 2078/2.5=70, 818/815=48, ~2101=45...(19) ?HB3 LEU 73 - QB ARG 70 poor 8 88 25 35 4.1-7.2 998/995=17, 1905/2.5=10, 3169/2573=6, 2679/1010=4 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.7-11.2 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.3-11.9 Violated in 1 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 HD3 PRO 75 + QB ARG 70 OK 78 97 80 100 2.4-5.0 2688/2.5=55, 2678/2.5=51, 2680/2573=42, 1010=41...(16) QD ARG 74 - QB ARG 70 far 8 65 13 - 2.4-7.1 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.2-7.3 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 7.1-9.5 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.5-12.7 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.82: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 32 76 43 99 2.1-6.8 2678/1.8=56, 2680/2574=44, ~2682=41, 2688/3.8=40...(14) QD ARG 74 - HG2 ARG 70 poor 12 54 23 - 3.1-7.9 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.1-9.0 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.91: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 35 89 40 99 1.8-6.6 2678=57, 1.8/2682=54, 2680/2572=38, 2688/3.8=38...(14) QD ARG 74 - HG3 ARG 70 far 3 65 5 - 3.7-7.6 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.1-9.2 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.4-4.2 3.8=100 Violated in 11 structures by 0.04 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + HD3 ARG 70 OK 97 100 98 100 2.0-5.6 2682/3.0=77, 3006/2567=62, 313/2605=59, ~2678=55...(14) HA GLN 71 + HD3 ARG 70 OK 77 89 88 100 2.4-5.8 3.0/273=72, ~274=53, ~276=43, ~285=43...(10) HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.69: HA GLU 67 + HD3 ARG 70 OK 69 100 70 99 2.8-7.0 2593/1.8=85, 2596/3.0=58, 196/2597=45, 2481/273=44 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.3-10.7 Violated in 18 structures by 0.73 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.97: HD2 PRO 75 + HD2 ARG 70 OK 90 100 90 100 2.1-5.7 2682/3.0=70, 2687/214=62, 3006/2570=59, 313/2606=49...(16) HA GLN 71 + HD2 ARG 70 OK 72 81 90 99 2.3-4.7 3.0/274=54, ~273=47, 5.4/214=46, ~285=37...(11) HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.59: HA GLU 67 + HD2 ARG 70 OK 59 100 63 95 1.8-6.7 2591/1.8=70, 2596/3.0=51, 196/2599=32, 2481/274=32 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.0-11.1 HA2 GLY 39 - HD2 ARG 70 far 0 99 0 - 9.4-15.1 Violated in 16 structures by 0.91 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.82: HD2 PRO 75 + HG3 ARG 70 OK 71 89 80 100 2.2-5.8 2682=100, 1.8/2678=84, 3006/2572=67, 2687/3.8=60...(14) HA GLN 71 + HG3 ARG 70 OK 39 56 70 99 2.9-5.7 ~285=50, ~276=46, 5.4/213=37, 6.3=37...(12) HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.0-12.6 Violated in 3 structures by 0.02 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 67 + HG3 ARG 70 OK 88 89 100 99 2.0-5.4 2593/3.0=77, 2591/3.0=72, 196/2603=53, 2481/5.0=51...(6) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.4-11.7 Violated in 1 structures by 0.02 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.3-5.4 989/3.3=92, 2607/3.0=79, 2603/3.0=73, 2599/1.8=69...(16) H LEU 73 - HD3 ARG 70 poor 17 60 28 - 5.3-8.0 Violated in 4 structures by 0.03 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 2 68 3 - 6.3-10.3 H LEU 65 + HD3 ARG 70 far 0 81 0 - 8.5-12.6 Violated in 20 structures by 3.58 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.1-5.2 989/3.3=87, 2.9/214=84, 2597/1.8=73, 2607/3.0=70...(15) H LEU 73 + HD2 ARG 70 OK 22 76 33 88 5.1-7.1 319/214=47, 4.6/2606=44, 7.4/274=20, 751/7.6=18...(8) Violated in 4 structures by 0.02 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 far 3 68 5 - 5.4-10.0 H LEU 65 + HD2 ARG 70 far 0 81 0 - 7.4-12.1 Violated in 20 structures by 3.44 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 + HD2 ARG 70 far 5 100 5 - 3.5-8.6 QE PHE 47 + HD2 ARG 70 far 0 90 0 - 7.9-10.9 HH2 TRP 72 + HD2 ARG 70 far 0 95 0 - 9.0-12.6 HZ2 TRP 72 + HD2 ARG 70 far 0 83 0 - 9.1-12.1 Violated in 20 structures by 2.41 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 + HD3 ARG 70 far 15 100 15 - 4.8-9.1 QE PHE 47 + HD3 ARG 70 far 0 90 0 - 8.6-11.1 HZ2 TRP 72 + HD3 ARG 70 far 0 83 0 - 9.9-12.2 Violated in 20 structures by 2.30 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.6-4.6 989/2.5=95, 2607/1.8=87, 4.9=84, 2.9/213=67...(17) H LEU 73 - HG3 ARG 70 far 2 49 5 - 4.4-7.4 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.65: H ARG 74 + HG3 ARG 70 OK 65 87 75 100 3.6-6.2 995/2.5=87, 3659/1.8=83, 2610/3.8=73, 313/2682=70...(10) Violated in 17 structures by 0.62 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.89: H ARG 74 + HD3 ARG 70 OK 89 99 90 100 3.3-6.4 995/3.3=79, 3659/3.0=71, 2606/1.8=69, 2604/3.0=68...(8) Violated in 3 structures by 0.10 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.95: H ARG 74 + HD2 ARG 70 OK 95 100 95 100 3.0-5.6 995/3.3=84, 314/214=81, 2605/1.8=80, 3659/3.0=79...(10) Violated in 3 structures by 0.03 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.9-4.5 989/2.5=88, 2.9/1193=72, 2603/1.8=67, 4.9=64...(13) Violated in 6 structures by 0.05 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.72: H ARG 74 + HG2 ARG 70 OK 72 78 93 100 2.7-5.5 995/2.5=87, 2604/1.8=76, 314/1193=73, 2605/3.0=62...(10) Violated in 13 structures by 0.31 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.7-3.2 314=100, 995/2.5=61, 313/2687=47, 290/319=43...(16) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 4 83 5 - 4.0-6.2 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.1-6.3 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 7.8-10.4 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-2.8 3.0=98, 2334/1.8=45, 908/910=26, 1336/3.0=24...(12) HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.2-9.1 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.3-10.2 HG2 GLN 64 - HG3 GLN 71 far 0 95 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 5 63 8 - 4.1-7.3 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 8.9-10.4 Violated in 20 structures by 1.49 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 9 63 15 - 4.5-7.5 QG ARG 74 + QG GLN 82 far 0 62 0 - 9.1-11.6 QB ALA 63 + HG3 GLN 71 far 0 98 0 - 9.3-10.9 Violated in 20 structures by 1.62 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 far 0 80 0 - 7.2-10.1 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 7.3-9.2 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 7.9-11.0 Violated in 20 structures by 3.21 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 7.4-11.0 Violated in 20 structures by 3.30 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 5.3-7.8 Violated in 20 structures by 3.12 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 4.0-5.0 2341/2.5=88, 2626/1.8=83, 193/271=79, 3.6/1355=74...(9) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 7.7-10.1 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.4-12.5 Violated in 6 structures by 0.06 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.7 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.3-9.5 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.8-3.0 271=97, 272/1.8=73, 275/2.5=72, 3.0/1355=57...(13) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.3-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 4.0-4.8 2341/2.5=84, 2622/1.8=73, 225/2628=69, 5.5=53...(8) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.7-10.5 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 7.9-12.4 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 9.6-13.4 Violated in 12 structures by 0.10 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.3-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 61 65 100 94 1.8-3.6 4.3=62, 2.9/305=42, 322/2934=33, 338/4.5=25...(13) H ALA 43 - HG3 GLN 71 far 0 87 0 - 5.0-9.7 H GLU 85 - QG GLN 82 far 0 100 0 - 5.3-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.9-3.4 272=87, 271/1.8=76, 275/2.5=70, 3.0/1348=43...(10) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.0-7.9 H ARG 74 - QG GLN 82 far 0 65 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.2-2.8 3.3=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.8-10.8 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.6 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.2-8.9 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 9.1-11.1 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 99 2.3-3.3 4.0=69, 193/275=51, 1652/1628=41, 2626/2.5=40...(12) H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.9-5.8 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.4-8.3 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.7-10.0 H GLU 67 - QB GLN 71 far 0 76 0 - 6.7-8.1 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + HB3 TRP 72 OK 100 100 100 100 1.8-4.0 1632/3.0=76, 223/3.8=63, 2635/1.8=61, 1652/228=59...(18) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.1-7.4 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 7.1-12.2 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.6-9.7 Violated in 1 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.82: HG LEU 73 + HB3 TRP 72 OK 72 100 73 99 4.3-8.1 1936/750=76, 2636/1.8=46, 1934/124=37, 1896/7.3=35...(11) ?HB3 LEU 73 + HB3 TRP 72 OK 35 98 40 91 5.2-7.1 754/750=45, 2636/1.8=40, 236/6.0=33, 1931/7.0=23...(10) QD1 LEU 45 - HB3 TRP 72 far 1 57 3 - 5.7-8.4 Violated in 6 structures by 0.10 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 43 + HB2 TRP 72 OK 95 97 98 100 1.9-5.5 2633/1.8=90, 1632/3.0=86, 223/3.8=78, 1652/229=72...(12) ?HB3 LEU 73 - HB2 TRP 72 poor 19 46 43 - 4.4-6.5 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 5.9-11.9 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 7.1-12.6 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.3-10.7 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.2-12.6 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 9.6-14.8 Violated in 1 structures by 0.05 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.94: HG LEU 73 + HB2 TRP 72 OK 84 99 85 100 3.0-7.1 1936/4.2=71, 2634/1.8=55, 5.4/2647=47, 1934/4.2=37...(11) ?HB3 LEU 73 + HB2 TRP 72 OK 60 97 68 91 4.4-6.5 754/4.2=44, 236/6.0=33, 2634/1.8=32, 1003/2647=28...(10) Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.92: HA CYS 69 + HB3 TRP 72 OK 92 97 95 100 3.2-5.7 2553=94, 2638/1.8=76, 123/124=69, 247/228=67...(9) Violated in 15 structures by 0.27 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.63: HA CYS 69 + HB2 TRP 72 OK 63 90 70 100 2.1-6.4 2637/1.8=82, 123/122=70, 213/212=66, 247/229=64...(8) Violated in 5 structures by 0.30 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.7-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.8-3.6 228=99, 229/1.8=87, 315/750=49, 1652/2633=44...(18) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.3-6.5 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.7-4.1 4.2=100 H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.72: H GLN 71 + HB3 TRP 72 OK 56 60 95 99 5.3-5.9 4.6/228=73, 6.7=49, 6.9/2637=35, 7.4/750=34...(11) H ARG 74 + HB3 TRP 72 OK 35 95 38 100 5.8-6.6 289/750=82, 2647/1.8=82, 291/228=72, 997/7.3=34...(12) Violated in 12 structures by 0.08 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.61: H ARG 44 + HB3 TRP 72 OK 61 63 100 98 2.6-4.5 3.5/2633=84, 647/3.8=45, 703=33, 4.0/1807=14...(10) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-3.7 3.9=100 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.0-10.0 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.4-3.6 4.2=100 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.90: H ARG 74 + HB2 TRP 72 OK 90 98 93 100 4.4-6.3 289/4.2=77, 291/229=75, 997/7.3=35, 1001/7.0=33...(12) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.2-11.2 Violated in 14 structures by 0.30 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 8 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 2.4-5.3 2937/1783=76, 1635/4.0=67, 1912/4.3=59, 1897/3.0=49...(17) HB3 ARG 74 + HA LEU 73 OK 49 71 75 93 5.0-5.8 5.9=51, ~2669=32, 7.0/1783=29, 996/3.6=28...(9) HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.1-9.0 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 6.4-10.5 QB LEU 84 - HA LEU 73 far 0 89 0 - 6.4-8.5 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.1-11.0 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 8.0-10.8 QB ARG 48 - HA LEU 73 far 0 97 0 - 10.0-13.2 Violated in 2 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.9 1899=96, 753/3.0=91, 1900/3.0=90, 1894/1783=80...(11) QD2 LEU 87 - HA LEU 73 far 7 65 10 - 4.7-7.1 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.33: ?HB3 LEU 73 + HA LEU 73 OK 33 91 100 37 2.2-2.9 225/7.6=26, 194/1853=14 QD1 LEU 86 - HA LEU 73 far 0 92 0 - 5.3-8.0 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 81 far 2 86 3 - 3.7-8.9 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.8-5.9 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 8.1-12.3 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.9-4.3 1265/2.1=92, 4.5=82, 3.0/1270=79, 3.0/994=38...(7) Violated in 1 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.1 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.44: HA ARG 70 + QG ARG 74 OK 44 57 88 88 3.4-5.4 3.6/286=55, 2610/4.1=32, 2688/4.8=27, 2687/4.8=18...(8) HA MET 83 - QG ARG 74 far 0 90 0 - 8.0-10.7 Violated in 11 structures by 0.34 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 34 85 48 83 2.0-4.9 2677/2.5=35, 3.8/1265=34, 4.8=25, ~2684=24...(7) HD2 ARG 44 - HG LEU 45 poor 19 51 38 - 2.9-6.7 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 4 57 8 - 5.1-10.6 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 8.7-12.6 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 8.8-13.3 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 9.0-13.8 Violated in 20 structures by 2.26 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 + QD ARG 74 far 0 100 0 - 8.6-13.0 Violated in 20 structures by 5.76 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.2-7.0 QG ARG 66 - QD ARG 74 far 0 100 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 3.9-9.6 QE MET 83 - QG ARG 74 far 0 63 0 - 3.9-6.1 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.5-6.5 HG LEU 84 - QG ARG 74 far 0 89 0 - 5.9-9.7 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.0-11.4 HG LEU 87 - HG LEU 45 far 0 58 0 - 8.4-13.1 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 + HG LEU 45 OK 20 60 40 85 3.0-6.7 664/5.0=22, 684/5.2=17, ~671=15, ~669=15...(14) HB3 GLU 81 - QG ARG 74 far 0 89 0 - 9.1-13.3 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.2 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 49 73 73 92 1.9-4.9 4.5=56, 1.8/2684=53, 2704/4.0=29, 2656/2.5=19...(7) HD2 ARG 70 - HB3 ARG 74 far 10 68 15 - 3.9-7.5 HD2 ARG 44 - HB3 GLU 41 poor 8 74 45 23 3.5-6.4 ~650=19, 705/1343=4 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 3 out of 6 assignments used, quality = 0.98: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.3 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 42 60 73 96 2.2-5.1 4.5=64, ~2684=52, 2677/1.8=47, 2704/4.0=26...(7) HA LEU 73 + HB2 ARG 74 OK 30 63 68 71 4.1-6.0 5.9=28, ~2669=20, 7.1/1270=16, 1922/7.0=13...(8) HD2 ARG 70 - HB2 ARG 74 poor 10 81 33 37 2.7-7.4 2606/4.0=25, 2592/4.5=15 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 8.0-11.3 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 5.8-9.6 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.0-8.5 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 7.2-10.6 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 9.1-13.3 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 3.9-9.6 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.9-6.6 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 8.1-9.4 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.5-9.3 HB2 ARG 74 - HB3 GLU 41 far 0 93 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 12 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 4.2-7.9 QE MET 83 - HB2 ARG 74 far 0 63 0 - 4.2-5.5 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.3-8.8 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.1-7.0 QE MET 83 - HB3 GLU 81 far 0 48 0 - 5.6-8.1 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 7.1-10.5 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.0-12.2 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.0-13.1 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 9.4-12.3 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 9.4-13.9 HB3 GLU 41 - HB2 ARG 74 far 0 99 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.87: H LEU 73 + QD ARG 74 OK 87 89 100 98 4.0-5.4 289/5.2=53, 5.8/2653=45, 7.1=35, 7.2/1270=33...(12) H ARG 78 - QD ARG 74 far 0 87 0 - 7.0-9.2 Violated in 8 structures by 0.05 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 + HA ARG 74 far 0 98 0 - 6.4-8.5 Violated in 20 structures by 3.89 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.63: H TRP 72 + HA ARG 74 OK 63 93 73 93 5.0-6.1 291/3.0=70, 315/5.8=32, 1341/6.6=28, 1853/5.3=18...(8) HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 8.5-10.2 H GLU 67 - HA ARG 74 far 0 63 0 - 8.8-11.1 QE PHE 47 - HA ARG 74 far 0 98 0 - 9.9-11.9 Violated in 20 structures by 0.73 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 0 97 0 - 5.7-7.1 H LEU 84 + HB3 ARG 74 far 0 97 0 - 8.5-10.6 Violated in 20 structures by 2.73 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H CYS 49 + HG LEU 45 far 0 60 0 - 5.9-8.6 H ARG 78 + QG ARG 74 far 0 100 0 - 6.6-8.2 H LEU 84 + QG ARG 74 far 0 83 0 - 7.4-9.9 Violated in 20 structures by 2.12 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 58 83 73 96 2.0-5.6 3.0/2682=42, 2567/3006=28, ~2678=27, 1.8/2592=25...(14) QD ARG 74 - HD2 PRO 75 far 7 97 8 - 2.7-6.0 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.77: HB3 ARG 78 + HA PRO 75 OK 77 96 85 94 3.6-5.7 1645/1643=67, 4.0/2714=55, 1729/2694=39, 1019/6.9=24...(6) ?HB3 LEU 73 - HA PRO 75 poor 14 57 25 - 5.0-7.6 HG3 ARG 70 - HA PRO 75 far 2 96 3 - 5.3-9.3 Violated in 10 structures by 0.23 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.53: HB3 ARG 74 + HD3 PRO 75 OK 53 76 73 95 1.9-4.9 2684/1.8=71, 4.5=57, 4.0/2704=40, 2.5/2656=17...(7) HG LEU 84 - HD3 PRO 75 far 7 100 8 - 3.9-8.7 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 8.6-12.9 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 9.0-13.8 Violated in 10 structures by 0.43 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.65: HG3 ARG 70 + HD3 PRO 75 OK 65 100 65 100 1.8-6.6 2682/1.8=78, 2572/2680=56, 3.8/2688=55, 2604/2704=39...(14) ?HB3 LEU 73 - HD3 PRO 75 far 10 58 18 - 3.7-8.2 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.8-9.7 Violated in 17 structures by 0.97 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.51: HB2 LEU 73 + HD3 PRO 75 OK 51 95 55 98 3.3-7.2 1.8/2681=73, 4.6/2704=56, 3.8/2703=53, 1905/2688=26...(9) ?HB3 LEU 73 - HD3 PRO 75 poor 20 91 25 88 3.7-8.2 998/2704=39, 752/2703=35, 1905/2688=27, 239/6.9=22...(9) Violated in 13 structures by 0.78 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.47: QD1 LEU 84 + HD3 PRO 75 OK 47 100 48 100 2.3-5.9 3006/1.8=84, 2697/2.9=59, 2996/2688=53, 3007/3.6=51...(13) ?HB3 LEU 73 - HD3 PRO 75 far 10 95 10 - 3.7-8.2 QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 6.6-9.9 Violated in 12 structures by 0.81 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.32: ?HB3 LEU 73 + HD3 PRO 75 OK 32 100 33 98 3.7-8.2 999/2704=86, 753/2703=42, 1904/2688=27, 1933/2680=24...(10) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 6.8-12.3 Violated in 18 structures by 1.47 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.65: HG3 ARG 70 + HD2 PRO 75 OK 65 100 65 100 2.2-5.8 2678/1.8=76, 2572/3006=59, 3.8/2687=53, 2594=53...(14) ?HB3 LEU 73 - HD2 PRO 75 far 6 58 10 - 3.6-7.9 HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 6.7-9.6 Violated in 15 structures by 0.79 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 84 + HD2 PRO 75 OK 89 93 95 100 2.7-5.2 3006=93, 2680/1.8=77, 2697/2.9=64, 2996/2687=53...(14) ?HB3 LEU 73 - HD2 PRO 75 far 5 96 5 - 3.6-7.9 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.8-9.9 Violated in 10 structures by 0.19 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.68: HB3 ARG 74 + HD2 PRO 75 OK 68 76 93 97 3.0-4.8 2677/1.8=77, 4.5=61, 4.0/313=49, 1012/310=18...(6) HG LEU 84 - HD2 PRO 75 far 2 100 3 - 4.6-7.8 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 8.8-12.9 Violated in 16 structures by 0.42 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 5 assignments used, quality = 1.00: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 77 89 88 99 2.1-4.5 2.5/2687=50, 2.5/2682=49, 995/313=42, 2573/3006=38...(15) QB GLU 76 - HD2 PRO 75 far 2 100 3 - 4.4-6.4 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.6-9.9 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.3-10.1 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 9.8-11.9 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.85: HA ARG 70 + HD2 PRO 75 OK 85 100 85 100 3.0-5.4 2688/1.8=77, 2996/3006=66, 314/313=59, 3.8/2682=51...(13) Violated in 14 structures by 0.34 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 70 + HD3 PRO 75 OK 66 99 68 100 2.4-6.1 2687/1.8=74, 2996/2680=60, 314/2704=49, 3.8/2678=48...(12) Violated in 13 structures by 0.70 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.6-7.4 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.30: HB2 LYS 80 + HA PRO 75 OK 30 100 35 86 3.7-6.4 2696/2.2=74, 2860/3007=28, ~2879=22 QB ARG 66 - HA PRO 75 far 0 99 0 - 7.8-10.8 Violated in 20 structures by 1.54 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 74 + HA PRO 75 far 0 99 0 - 4.6-5.0 HG LEU 84 + HA PRO 75 far 0 95 0 - 5.6-8.2 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.8-11.7 HG LEU 87 + HA PRO 75 far 0 100 0 - 10.0-12.6 Violated in 20 structures by 1.28 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.90: QG2 VAL 77 + HA PRO 75 OK 90 95 100 96 3.3-4.5 1738/2714=47, 1741/3.6=45, 1731/5.3=32, 1736/5.3=28...(11) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.5-6.2 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.5-8.2 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 9.0-12.1 Violated in 8 structures by 0.10 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.83: QD1 LEU 84 + HA PRO 75 OK 83 98 85 100 3.6-5.7 3007=97, 2697/2.2=82, 3006/3.6=68, 2680/3.6=64...(11) ?HB3 LEU 73 - HA PRO 75 poor 15 96 28 56 5.0-7.6 1636/1643=21, 1003/5.6=20, 1008/3.6=14, 1918/8.6=8...(6) QD1 LEU 87 - HA PRO 75 far 0 98 0 - 7.6-9.4 Violated in 13 structures by 0.47 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.70: HB2 LYS 80 + QB PRO 75 OK 70 100 88 80 1.9-4.6 2692/2.2=52, 289/2879=27, 2860/2697=21, 2864/2873=17 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.1-8.9 Violated in 9 structures by 0.33 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.78: QD1 LEU 84 + QB PRO 75 OK 78 98 80 99 2.8-5.5 3007/2.2=71, 3006/2.9=68, 2680/2.9=62, 2860/2696=47...(10) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 7.0-9.2 Violated in 13 structures by 0.49 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 - HG LEU 93 poor 18 73 48 53 3.5-6.8 3279/2.1=25, 3742/1684=18, 108/3284=14, 385/7.8=6 HA GLN 105 - HG LEU 93 far 0 58 0 - 5.3-8.9 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.4-7.5 HB3 SER 79 - QG PRO 75 far 0 100 0 - 5.9-7.5 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.6-8.4 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.9-10.5 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 HD3 ARG 70 - QB PRO 75 poor 19 71 28 - 4.1-7.9 QD ARG 74 - QB PRO 75 far 7 99 8 - 5.0-7.5 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 58 83 73 96 3.3-6.6 ~2682=37, ~2678=37, 2675/2.2=32, ~2592=26...(13) QD ARG 74 - QG PRO 75 far 7 97 8 - 3.7-6.7 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.22: H LEU 73 + HD3 PRO 75 OK 22 100 23 100 5.2-7.4 290/2704=76, 3.8/2681=58, 319/2688=56, 3.8/2679=45...(13) Violated in 20 structures by 1.44 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 3.0-4.7 313/1.8=89, 4.8=62, 4.0/2677=53, 314/2688=49...(19) Violated in 10 structures by 0.15 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 3.6-4.8 310/1.8=93, 5.6=88, 2719/2.2=86, 292/2704=61...(15) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.0-4.7 313=100, 2704/1.8=76, 4.0/2684=52, 314/2687=49...(17) Violated in 6 structures by 0.08 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: H LEU 73 + HD2 PRO 75 far 2 100 3 - 5.6-7.2 Violated in 20 structures by 1.74 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.80: H ARG 78 + HA PRO 75 OK 80 83 100 97 2.8-3.3 1738/2694=54, 296/3.6=46, 4.0/2676=45, 1647/1643=34...(10) H LEU 84 - HA PRO 75 far 0 100 0 - 5.1-7.5 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.5-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.3-4.3 767/2.1=74, 766/2.1=71, 765/3.0=58, 3.0/389=54...(18) H LEU 62 - HG LEU 93 far 0 85 0 - 8.7-12.2 Violated in 9 structures by 0.16 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 3.9-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 2.3-3.2 3.2=71, 3.2/424=30, 3467/1.8=26, 4.0/233=25...(19) QD2 LEU 122 - HG13 ILE 100 far 15 85 18 - 1.8-6.8 QD1 LEU 122 - HG13 ILE 100 far 9 87 10 - 3.0-5.7 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.0-6.0 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 5.6-10.5 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 15 99 15 - 2.1-6.4 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 8.3-9.9 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 8.6-10.2 Violated in 20 structures by 5.80 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.81: QB GLU 99 + QD1 ILE 100 OK 81 85 98 98 2.2-3.7 3476/2.1=55, ~2230=30, 4.0/3488=30, ~3477=27...(18) HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.2-6.8 HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 5.3-8.0 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 5.5-8.2 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 5.8-11.0 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.9-12.0 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.1-9.1 Violated in 12 structures by 0.17 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.1-3.9 3385=63, 2.3/2728=56, 3386/2.1=50, 2.3/3396=46...(27) HB VAL 119 - QD1 ILE 100 poor 18 73 25 - 3.5-6.0 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 4.8-10.1 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 7.3-13.4 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.7-10.5 Violated in 11 structures by 0.14 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.6-5.0 3396=97, 2.3/2726=92, 3.0/2728=73, 3395/2.1=66...(26) Violated in 12 structures by 0.23 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.95: HD3 PRO 97 + QD1 ILE 100 OK 95 100 95 100 2.5-4.3 2.3/2726=63, 3.0/3396=40, 1.8/2731=39, 3327/3472=38...(26) QD ARG 103 - QD1 ILE 100 poor 12 99 25 47 3.0-6.8 3551/2732=21, 1614/3.0=15, 3560/3488=8, 3546=6...(7) QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.2-9.7 Violated in 14 structures by 0.29 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.90: QD ARG 123 + QD1 ILE 100 OK 90 100 98 92 1.8-4.4 4.2/3484=35, 4026=35, 4040/3485=30, 2.2/4039=29...(13) Violated in 4 structures by 0.07 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.82: HA VAL 119 + QD1 ILE 100 OK 82 92 100 89 2.3-4.7 ~3953=42, 3948/3472=40, ~1610=34, 3946/3.0=27...(8) Violated in 5 structures by 0.06 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 8 assignments used, quality = 0.68: HD2 PRO 97 + QD1 ILE 100 OK 52 100 53 100 3.2-5.0 2.3/2726=71, 1.8/2728=71, 3375/2.1=51, 40/249=48...(26) HA GLU 54 + QD1 ILE 100 OK 33 92 48 75 3.7-5.5 2183/3485=38, 3.3/3876=35, 2184/249=29, 3481/2.1=11 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 5.1-6.4 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 5.5-7.9 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 6.6-8.3 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 6.7-12.1 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.4-14.8 HA2 GLY 94 - QD1 ILE 100 far 0 63 0 - 8.8-10.7 Violated in 14 structures by 0.29 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.0-3.2 424/2.1=60, 4.2=60, 1617/3.0=58, 3482/2.1=56...(23) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.7-4.0 424=93, 2732/2.1=76, 3482/1.8=72, 1617/3.2=65...(21) Violated in 4 structures by 0.03 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.3-4.2 1005=97, 1010/2.5=92, 1011/1.8=90, 3.0/2744=83...(12) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.5 1011=99, 1010/2.5=93, 1005/1.8=90, 3.0/2743=86...(13) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLU 76 + HA GLU 76 OK 99 100 100 99 2.6-3.7 1.8/2744=69, 3.9=68, 1011/3.0=42, 2755/3.6=29...(10) Violated in 15 structures by 0.10 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.6-3.7 2748=88, 1.8/2743=75, 1005/3.0=40, ~1011=28...(10) Violated in 20 structures by 0.19 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.6-3.7 3.9=100 HA ARG 103 - QG GLU 125 far 0 71 0 - 6.0-11.8 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.2-13.5 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.6-3.7 2744=99, 2743/1.8=79, 3.0/1005=46, ~1011=31...(10) Violated in 18 structures by 0.05 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 10 assignments used, quality = 0.95: QG1 VAL 77 + HG3 GLU 76 OK 82 93 90 98 2.1-4.6 2779/1.8=79, ~1731=34, 4.0/2755=30, 2770/1011=27...(10) QG2 VAL 77 + HG3 GLU 76 OK 71 100 73 99 2.0-5.0 1731/2.5=61, ~2779=49, 1736/2743=39, 2754/1.8=38...(12) QD2 LEU 122 - QG GLU 125 far 8 60 13 - 3.0-7.8 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 4.6-8.9 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 4.8-10.1 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 5.8-10.1 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 7.0-11.2 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 7.3-12.9 QQG VAL 104 - QG GLU 125 far 0 68 0 - 7.7-11.0 Violated in 4 structures by 0.02 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 99 100 100 99 1.9-4.0 2.1/2779=66, 1731/2.5=60, 1736/2744=37, 2753/1.8=33...(12) QG1 VAL 77 + HG2 GLU 76 OK 92 93 100 99 2.1-3.1 2779=79, 2753/1.8=38, ~1731=33, 4.0/1023=31...(10) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 7.6-12.3 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.0-4.4 1015/1.8=90, 1017/2.5=89, 3.6/2743=79, 294/1011=73...(10) H ARG 123 - QG GLU 125 far 5 62 8 - 5.1-8.4 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 2.9-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.4-3.7 1024=100, 1738/2.1=70, 295/1016=65, 2764/2.1=52...(12) H LEU 84 - HB VAL 77 far 0 83 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.8-4.7 147/2262=84, 150=59, 4.5/1169=58, 186/886=49...(12) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.8-7.6 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.4-8.9 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.0-9.7 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.74: QD PHE 47 + QG1 VAL 88 OK 74 84 88 100 3.7-5.8 3165/2.1=87, 2.2/2762=80, ~316=62, ~95=47...(11) Violated in 20 structures by 0.65 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 2.0-3.9 316/2.1=86, 95/3.2=70, 2.2/2761=67, ~294=58...(22) H GLU 67 - QG1 VAL 88 far 12 93 13 - 4.2-6.3 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 5.8-10.5 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 7.0-9.5 H TRP 72 - QG1 VAL 88 far 0 62 0 - 7.7-10.2 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 8.4-13.4 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 8.9-12.5 H TRP 72 - QG1 VAL 77 far 0 63 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.1-3.4 1737/2.1=83, 4.0=81, 1016/2.1=72, 3.0/672=71...(13) H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.1-7.5 H ALA 61 - QG1 VAL 88 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 4.1-4.3 4.0=95, 1738/2.1=81, 1024/2.1=66, 3.6/672=65...(16) H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.0-6.7 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.5-9.9 H LEU 84 - QG1 VAL 77 far 0 100 0 - 8.6-11.0 Violated in 20 structures by 0.25 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 2.3-3.5 4.3=79, 3163/2.1=65, 3159/2.1=62, 365/2768=47...(17) H LEU 68 - QG1 VAL 88 far 4 82 5 - 4.6-7.6 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.5-7.4 H SER 79 - QG1 VAL 77 far 0 99 0 - 6.9-7.5 H SER 79 - QG1 VAL 88 far 0 98 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 4.7-5.7 1036=94, 1035/1729=89, 4.6/1738=78, 328/5.7=62...(13) Violated in 4 structures by 0.02 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.1-4.4 945=92, 944/2.1=73, 3.3/3147=69, 3.0/2430=59...(15) Violated in 3 structures by 0.03 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 3.2-3.8 3.9=83, 3161/2.1=77, 3160/2.1=64, 365/3166=42...(21) Violated in 10 structures by 0.02 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.0-3.9 1169=99, 413/1159=71, 1165/2.1=69, 2317/2262=64...(13) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 4.5-4.8 1741/2.1=87, 294/2763=77, 1005/2779=75, 296/4.0=65...(11) Violated in 1 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 3.5-3.7 1016=95, 1737/2.1=85, 2763/2.1=71, 295/1024=60...(14) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.81: HG2 ARG 78 + HB VAL 77 OK 81 90 93 97 2.4-5.2 3.0/2776=46, 2817/2.1=42, 2829/1024=34, 1.8/2792=33...(14) QE MET 83 - HB VAL 77 poor 19 97 20 - 4.0-6.1 HB3 ARG 74 - HB VAL 77 far 0 95 0 - 6.9-9.7 HG LEU 86 - HB VAL 77 far 0 81 0 - 9.9-13.3 Violated in 13 structures by 0.38 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB VAL 77 OK 100 100 100 100 3.5-4.9 1729/2.1=89, 3.0/2775=71, 1026/1024=63, 1019/1016=56...(11) Violated in 17 structures by 0.35 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 8.8-12.5 Violated in 20 structures by 7.08 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.9-7.2 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 5.3-9.4 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 6.9-9.0 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 7.1-8.8 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.78: HG2 GLU 76 + QG1 VAL 77 OK 78 85 100 92 2.1-3.1 1.8/2753=28, 1015/2763=25, 2754=25, ~1731=24...(11) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 5.5-7.2 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.6-9.0 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 6.8-8.5 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.8-8.9 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.4-10.5 Violated in 1 structures by 0.00 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.92: HG2 MET 83 + HB2 ARG 78 OK 92 97 95 100 2.0-6.3 2946/1.8=87, ~2953=64, 1022/4.0=62, ~1645=62...(9) Violated in 6 structures by 0.10 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.2-4.1 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.2-4.1 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 2 78 3 - 6.3-9.8 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.6-4.1 1729/3.0=75, 2817/1.8=64, ~2775=59, 1738/2831=49...(15) QG1 VAL 77 + HG3 ARG 78 OK 49 99 50 100 4.0-6.1 ~2775=59, 2.1/2792=49, 4.0/2831=45, ~1729=45...(16) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 5.6-9.1 QG1 VAL 88 - HG3 ARG 78 far 0 97 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.7-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.3-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 6.9-8.6 HA PRO 97 + HB3 GLU 53 far 0 56 0 - 8.4-11.8 Violated in 20 structures by 3.26 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.94: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 34 97 38 94 1.9-6.4 1645/3.0=52, 1642/3.0=42, 277/3.0=16, 1647/2831=16...(16) QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.2-11.2 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.4-12.1 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 7.7-10.9 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 8.5-12.4 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.3-5.1 2775/1.8=100, 2776/3.0=86, 1024/2831=69, ~1729=68...(14) Violated in 1 structures by 0.01 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.95: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 49 97 53 96 2.7-6.6 1642/1.8=70, 1645/3.5=55, 5.3/2812=23, 277/3.5=18...(11) HG LEU 86 - HD3 ARG 78 far 0 81 0 - 5.3-13.9 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.7-11.8 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 7.3-13.4 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 9.2-11.8 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.7-11.4 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-4.1 3.5=100 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 9.2-15.6 Violated in 4 structures by 0.01 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.36: QD1 LEU 86 + HD3 ARG 78 OK 36 98 38 98 4.0-10.4 3059=81, 2809/1.8=76, 3062/2812=43, 2.1/2802=17 Violated in 19 structures by 2.31 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 3.0-5.2 1729/3.5=79, 2817/3.0=61, 1738/1021=56, ~2775=54...(14) QD2 LEU 86 + HD3 ARG 78 OK 36 99 38 96 3.9-10.1 2.1/2801=84, ~2809=61, 2975/2812=43 QG1 VAL 77 - HD3 ARG 78 far 5 99 5 - 4.8-7.4 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 9.3-14.6 Violated in 7 structures by 0.11 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 15 assignments used, quality = 0.91: HG3 MET 83 + HD2 ARG 78 OK 71 99 73 99 3.2-9.0 3.3/1642=74, 2953/3.5=60, 3056/2809=53, 2981/1067=51...(7) QB GLU 67 + HD3 ARG 66 OK 46 48 95 100 3.4-5.8 2235/2.5=63, ~2456=50, ~949=48, ~2459=46...(11) QB GLU 67 + HD2 ARG 66 OK 45 46 98 100 3.3-5.6 2235/2.5=63, ~2456=50, ~2459=46, 6.1/940=42...(10) QB GLU 85 - HD3 ARG 66 far 1 50 3 - 5.2-10.0 QB GLU 85 - HD2 ARG 66 far 1 48 3 - 5.7-10.2 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 7.3-12.9 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 7.4-10.5 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.5-8.6 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.5-9.6 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 8.0-11.0 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.7-11.5 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 9.0-11.9 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 9.1-14.4 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.2-12.2 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.95: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 47 97 50 96 3.1-6.7 1642=68, 1645/3.5=49, 1648/1067=26, 2797/1.8=23...(12) QB LEU 84 - HD3 ARG 66 far 1 35 3 - 4.0-7.5 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 4.7-7.3 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.0-14.1 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 7.0-12.8 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.2-11.0 QE MET 83 - HD2 ARG 66 far 0 62 0 - 7.6-11.9 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 8.0-12.1 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 8.1-11.5 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 9.1-13.4 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.2-16.8 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 66 far 9 53 18 - 3.1-9.6 HB3 LYS 80 - HD2 ARG 66 far 3 51 5 - 3.6-9.6 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.2-11.9 HG3 ARG 78 - HD3 ARG 66 far 0 71 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-4.1 3.5=100 QB ALA 63 + HD2 ARG 66 OK 31 54 90 64 3.0-5.1 ~2421=31, 2.1/2422=18, ~2418=15, 8.0/940=9...(8) QB ALA 63 - HD3 ARG 66 far 8 57 15 - 3.4-5.5 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.7-9.4 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.1-8.6 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.5-10.8 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 9.0-11.2 Violated in 1 structures by 0.01 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.7 3.5=100 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 7.6-10.8 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 4 out of 10 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 88 97 90 100 2.8-5.4 1729/3.5=72, 2817/3.0=55, 2802/1.8=51, 1738/1020=51...(15) QG1 VAL 77 + HD2 ARG 78 OK 59 99 60 99 4.8-7.5 4.0/1020=50, ~2775=47, ~2802=36, ~2817=34...(14) QG1 VAL 88 + HD2 ARG 66 OK 31 62 50 100 3.3-6.6 3147/3.3=77, 2412/2.5=63, ~3144=55, 2767/940=54...(12) QG1 VAL 88 + HD3 ARG 66 OK 26 65 40 100 3.8-6.1 3147/3.3=77, 2412/2.5=63, ~3144=55, ~2411=48...(10) QD2 LEU 86 - HD2 ARG 78 far 10 99 10 - 5.1-10.3 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 7.7-11.1 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 8.2-11.0 Violated in 1 structures by 0.01 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.29: QD1 LEU 86 + HD2 ARG 78 OK 29 98 33 91 4.4-10.3 3059/1.8=87, 3056/2803=17, ~2802=13 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 9.7-13.6 Violated in 19 structures by 2.43 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.55: HA MET 83 + HD3 ARG 78 OK 55 89 68 92 2.5-8.3 3062/2801=73, ~1067=56, 5.3/2797=21, 2975/2802=15 Violated in 9 structures by 1.14 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.9-12.2 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.1-11.0 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 78 + HG2 ARG 78 OK 95 100 100 95 2.3-3.0 3.0=86, 3.0/272=27, 4.0/2829=19, ~1209=17...(8) Violated in 9 structures by 0.07 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.98: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.3-4.4 2.1/2775=70, 1729/3.0=68, 2786/1.8=45, 1738/2829=42...(16) QG1 VAL 77 + HG2 ARG 78 OK 30 99 30 100 4.1-6.0 2.1/2775=70, 4.0/2829=42, ~1729=39, 2.1/1730=38...(17) QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 5.5-9.2 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 7.4-9.7 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.7-10.2 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.4-11.7 QG1 VAL 88 - HG2 ARG 78 far 0 97 0 - 9.4-14.4 QD1 LEU 122 - HB3 GLU 53 far 0 44 0 - 10.0-13.5 Violated in 6 structures by 0.04 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.8-6.5 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 3.0=100 QE MET 83 + HB3 ARG 78 OK 97 100 98 100 1.9-4.7 1645=88, 1642/3.5=55, 1648/1077=46, 1643/2676=44...(21) HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 6.8-10.0 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.1-10.0 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.7-12.3 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.93: HG2 MET 83 + HB3 ARG 78 OK 93 97 95 100 2.0-6.5 3.3/1645=85, 2780/1.8=84, 1068/1077=81, 2946=76...(10) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.7-14.3 Violated in 1 structures by 0.06 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.3-3.3 4.0=100 H LEU 84 - HB3 ARG 78 far 2 87 3 - 5.2-8.5 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.9-3.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.5-4.0 4.0=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.7-1.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-4.4 1026/3.0=79, 4.9=73, 4.0/2816=72, 2831/1.8=70...(15) H LEU 84 - HG2 ARG 78 far 2 87 3 - 5.2-9.9 Violated in 3 structures by 0.01 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 2.2-4.4 1035/3.0=75, 4.6/2816=63, 328/4.2=63, 2833/1.8=62...(13) H GLU 60 - HB3 GLU 53 far 0 50 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.7-4.4 4.9=83, 1026/3.0=80, 2829/1.8=80, 3.0/1209=74...(14) H LEU 84 - HG3 ARG 78 far 5 98 5 - 5.0-9.5 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 4.1-5.8 1019/3.0=86, 295/2831=77, 2774/2792=64, 5.8/1209=56...(10) Violated in 7 structures by 0.10 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 2.0-4.5 1035/3.0=89, 2830/1.8=87, 5.3=83, 328/4.2=77...(14) Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.8-5.0 1020=95, 1021/1.8=90, 1026/3.5=88, 2831/3.0=83...(13) H LEU 84 - HD2 ARG 78 far 10 98 10 - 5.4-11.3 H LEU 84 - HD3 ARG 66 far 0 67 0 - 6.6-10.8 H LEU 84 - HD2 ARG 66 far 0 64 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 10 assignments used, quality = 0.00: H GLN 82 + HD2 ARG 78 poor 20 99 20 - 3.8-9.3 H GLU 85 + HD3 ARG 66 far 3 58 5 - 6.0-10.5 H GLU 85 + HD2 ARG 78 far 0 90 0 - 6.7-13.0 H GLU 85 + HD2 ARG 66 far 0 56 0 - 6.7-10.0 H GLN 82 + HD3 ARG 66 far 0 68 0 - 6.8-12.3 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 8.0-12.0 H GLN 82 + HD2 ARG 66 far 0 66 0 - 8.1-12.0 HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 8.6-12.2 H GLU 114 + HD2 ARG 66 far 0 37 0 - 9.6-13.4 H GLU 114 + HD3 ARG 66 far 0 39 0 - 9.8-12.2 Violated in 14 structures by 0.57 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 4.2-5.2 1021=95, 1020/1.8=92, 1026/3.5=88, 2831/3.0=84...(13) H LEU 84 - HD3 ARG 78 poor 20 98 20 - 4.8-10.3 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 3.3-4.6 1029/1.8=92, 1030=91, 1035/3.5=87, 2830/3.0=86...(11) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.9-5.2 1029=95, 1030/1.8=93, 1035/3.5=87, 2830/3.0=86...(13) H GLU 60 - HD2 ARG 66 far 0 43 0 - 7.8-11.4 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.2-11.2 H SER 79 - HD3 ARG 66 far 0 63 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 4.9-7.4 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 3.7-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 4.0-5.0 334/332=71, 346=65, 344/1.8=54, 344/3.0=41...(10) Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 1.8-5.1 2860/1.8=84, 2861/3.0=74, 2853/3.3=67, 1046/1048=59...(11) ?HB3 LEU 73 - HB3 LYS 80 far 7 95 8 - 5.3-9.8 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 5.8-9.5 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 8.7-11.9 Violated in 1 structures by 0.01 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 lone 2 90 28 9 2.4-6.6 2427/2849=9 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 3 out of 8 assignments used, quality = 0.88: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.3 3.3=100 QB LEU 84 + HB3 LYS 80 OK 35 98 43 84 3.6-7.0 2.3/2849=39, ~2860=31, ~2861=24, ~2853=21...(8) QE MET 83 + HB3 LYS 80 OK 25 98 28 93 3.4-6.2 1639/3.0=64, 1649/1048=31, 1636/2849=29, 1650/4.0=27...(10) HG2 ARG 70 - HB3 LYS 80 poor 6 83 25 29 3.0-8.3 2574/2849=27, ~2878=3 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 6.9-11.1 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.8-13.2 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.71: QD1 LEU 84 + QD LYS 80 OK 71 100 73 98 3.4-6.1 2860/289=60, 2849/3.3=56, 2861/741=51, 2697/2879=48...(7) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.1-10.1 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 9.0-12.5 Violated in 12 structures by 0.48 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 QB LEU 84 - HG3 LYS 80 far 12 96 13 - 3.9-8.4 HG2 ARG 70 - HG3 LYS 80 far 7 100 8 - 3.3-8.4 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 6.7-12.1 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 8.1-16.1 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.8 3.9=100 HD2 ARG 66 - HG2 LYS 80 far 10 97 10 - 4.8-11.3 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 6.5-11.8 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.6 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 14 97 15 - 3.6-9.6 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.2-11.9 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 1.9-5.0 2849/1.8=75, 2697/2696=73, 2861/3.0=70, 3007/2692=70...(11) ?HB3 LEU 73 - HB2 LYS 80 far 2 95 3 - 5.1-10.2 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.6-9.5 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.5-12.8 Violated in 2 structures by 0.06 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.8-3.6 1636/1639=71, 2860/3.0=58, 2849/3.0=55, 1046/3.6=53...(15) ?HB3 LEU 73 - HA LYS 80 poor 19 95 20 - 4.2-7.8 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 2 100 3 - 4.4-10.6 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.2-9.9 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.9 3.9=98, 2870/1.8=76, 3.0/2864=51, 3.0/2872=50...(11) Violated in 1 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-4.5 289/2.5=88, 2868/1.8=78, 1.8/2872=76, 4.8=70...(17) QB ARG 66 - HE3 LYS 80 far 5 90 5 - 4.5-9.8 Violated in 5 structures by 0.06 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.1 3.9=100 Violated in 1 structures by 0.01 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 5.9-12.0 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.1-12.1 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.3-4.3 289/2.5=87, 1.8/2871=77, 2864/1.8=76, 3.0/2870=69...(18) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 5.4-8.9 Violated in 2 structures by 0.02 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 4.6-7.4 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 5.1-10.7 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.8-9.2 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.8 3.9=95, 2863/1.8=73, 3.0/2868=51, 3.0/2871=51...(13) Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 1.9-4.6 1.8/2868=77, 2872/1.8=73, 3.0/2870=69, 4.8=68...(17) HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.7-10.3 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.3-9.8 Violated in 6 structures by 0.06 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.9-4.6 1.8/2864=79, 2871/1.8=78, 4.8=73, 3.0/2863=71...(16) HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.4-9.6 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 7.3-10.1 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 7.9-13.8 Violated in 8 structures by 0.05 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.95: QB PRO 75 + HE3 LYS 80 OK 95 100 100 95 2.3-5.2 2696/2864=76, 2879/2.5=57, 2874/1.8=50 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 9.7-14.6 Violated in 4 structures by 0.03 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.79: QB PRO 75 + HE2 LYS 80 OK 79 81 100 98 2.0-5.0 2879/2.5=91, 2696/2868=62, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.2-10.1 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.0-12.6 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 9.5-14.3 Violated in 1 structures by 0.01 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.4-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.97: HA SER 79 + HE3 LYS 80 OK 91 100 95 96 2.6-5.5 3.6/1037=55, 2877/1.8=41, 5.4/731=38, 6.5/2864=31...(8) HB2 SER 79 + HE3 LYS 80 OK 72 100 78 93 2.4-6.1 4.5/1037=46, 2877/1.8=40, 6.5/731=29, 7.1/2864=25...(8) HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.2-12.5 Violated in 3 structures by 0.04 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + HE2 LYS 80 OK 97 100 100 97 2.7-4.6 3.6/1039=55, 2876/1.8=41, 5.4/285=36, 6.5/2868=29...(9) HB2 SER 79 + HE2 LYS 80 OK 94 100 100 94 2.2-5.2 4.5/1039=45, 2876/1.8=32, 6.5/285=27, ~2876=24...(9) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.3 3.3=100 HG3 ARG 70 - QD LYS 80 poor 8 100 25 31 3.3-7.8 2572/2853=30, ~2851=1 QB ALA 63 - QD LYS 80 far 0 76 0 - 6.5-11.4 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 7.0-9.8 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 9.5-14.2 Violated in 1 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.72: QB PRO 75 + QD LYS 80 OK 72 81 98 92 2.4-4.5 2696/289=57, 2874/2.5=43, ~2692=32, 2697/2853=31 QB GLU 67 - QD LYS 80 far 0 96 0 - 5.1-10.6 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.3-9.5 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 8.1-12.9 QB GLN 59 - QD LYS 80 far 0 100 0 - 9.4-15.1 Violated in 3 structures by 0.04 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 5 100 5 - 4.1-10.5 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 + HG3 LYS 80 far 0 97 0 - 7.2-12.3 HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.4-13.5 Violated in 20 structures by 4.26 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 6.0-12.1 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.0-11.0 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.4-4.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.1-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HG3 LYS 80 far 0 96 0 - 6.2-10.9 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 8.6-13.4 Violated in 20 structures by 4.41 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 + HG3 LYS 80 far 0 89 0 - 8.0-12.0 H LEU 89 + HG3 LYS 80 far 0 96 0 - 9.7-14.7 Violated in 20 structures by 4.80 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-3.1 1039=96, 1037/1.8=89, 2.9/285=81, 4.0/2868=75...(16) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.8-4.6 2896/2.5=81, 1044=81, 1049/4.8=80, 1048/2871=79...(11) H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-3.8 1037=99, 1039/1.8=96, 2.9/731=81, 4.0/2864=76...(15) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.8-4.3 1049/3.3=90, 1048/3.3=81, 1047/2.5=81, 3.6/741=68...(16) Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.7-4.0 5.1=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 3.0-4.5 1648/1639=82, 350/3.6=64, 1074/2861=57, 353/2904=50...(12) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.8-5.9 3025/2861=77, 353/2903=68, 337/3.6=58, 5.9/1639=54...(12) H ARG 78 - HA LYS 80 poor 14 65 38 58 5.6-6.5 1647/1639=48, 1026/8.9=13, 2985/2990=7 Violated in 4 structures by 0.06 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.8-4.6 335/3.6=83, 1060/3.0=79, 1646/1639=69, 338/2903=62...(21) H GLU 85 + HA LYS 80 OK 33 90 38 96 5.2-7.4 5.1/2861=51, 355/2904=47, 356/2903=46, 4.0/284=25...(9) Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.6-3.8 294=79, 2907/1.8=78, 3.0/2912=47, 3.0/298=36...(15) HA GLU 81 - HG2 GLU 85 poor 18 58 30 - 3.9-5.6 HA3 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.1-11.7 Violated in 6 structures by 0.04 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.6-3.7 1375=96, 2906/1.8=66, 3.0/1051=42, 3.6/1058=40...(15) Violated in 8 structures by 0.05 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.74: H GLN 82 + HG2 GLU 81 OK 49 100 50 99 2.4-5.3 1058/1.8=65, 1062/3.0=56, 3.6/2906=46, 335/2912=40...(9) H GLU 85 + HG2 GLU 85 OK 49 49 100 99 1.9-2.5 1085=85, 3037/1.8=64, 3.0/326=40, ~1389=33...(13) H GLN 82 - HG2 GLU 85 lone 11 65 90 19 3.8-4.8 ~362=12, 3.6/294=5, ~220=3 H GLU 85 - HG2 GLU 81 far 4 85 5 - 3.6-7.2 H GLU 114 - HG2 GLU 81 far 0 73 0 - 7.7-12.1 H GLU 114 - HG2 GLU 85 far 0 41 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-4.4 1051/1.8=88, 1050/3.0=79, 3.0/2906=70, 2920/3.0=67...(17) H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.4-6.6 Violated in 1 structures by 0.01 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-3.9 1050/3.0=83, 1051=83, 2912/1.8=81, 3.0/1375=78...(17) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.1-4.4 1058=99, 1062/3.0=73, 3.6/1375=65, 335/2913=53...(10) H GLU 85 - HG3 GLU 81 far 8 85 10 - 3.1-6.9 H GLU 114 - HG3 GLU 81 far 0 73 0 - 8.3-13.2 Violated in 5 structures by 0.04 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 80 97 100 82 2.9-4.3 355/2917=53, 385/5.4=35, 356/2918=32, 2905/5.4=7 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.87: H LEU 84 + HA GLU 81 OK 87 100 100 87 2.8-4.6 337/3.0=45, 353/2918=42, 355/2916=25, 2904/5.4=24...(6) H ARG 78 - HA GLU 81 far 0 83 0 - 8.7-10.4 Violated in 5 structures by 0.05 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.6-4.8 338/3.6=82, 353/2917=77, 336/3.0=75, 2903/5.4=46...(8) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 10 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 99 100 100 99 2.7-3.8 1062=60, 1058/3.0=58, 2922/1.8=57, 335/2920=53...(11) H GLU 114 + HB3 GLU 113 OK 28 28 100 98 3.5-3.9 4.6=59, 3817/3.0=47, 3819/3.0=46, 3828/1.8=44...(11) H GLU 85 - HB3 GLU 81 far 8 85 10 - 4.3-5.9 H GLU 114 - HB3 GLU 81 far 0 73 0 - 5.8-11.7 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.6-8.8 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 8.2-11.7 H GLN 82 - HB3 GLU 113 far 0 47 0 - 8.2-12.0 H GLU 85 - HB3 GLU 113 far 0 34 0 - 9.0-10.9 H GLN 82 - HB2 ARG 74 far 0 85 0 - 9.2-12.0 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.6 1050/1.8=91, 4.0=85, 1051/3.0=60, 2912/3.0=51...(18) H GLU 81 - HB3 GLU 113 far 0 47 0 - 7.5-12.1 H GLU 81 - HB2 ARG 74 far 0 85 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.7 1050=87, 2920/1.8=74, 1051/3.0=59, 2912/3.0=51...(18) H GLU 81 - HB2 GLU 113 far 0 66 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 7 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 99 100 100 99 2.4-4.4 1062/1.8=77, 1058/3.0=52, 335/1050=49, 4.6=48...(10) H GLU 114 + HB2 GLU 113 OK 40 42 100 96 2.6-4.1 4.6=48, 3826/1.8=43, 3817/3.0=41, 3819/3.0=40...(11) H GLU 85 - HB2 GLU 81 poor 19 85 23 - 3.0-5.7 H GLU 114 - HB2 GLU 81 far 0 73 0 - 6.4-11.2 H GLN 82 - HB2 GLU 113 far 0 66 0 - 7.5-11.1 H GLU 85 - HB2 GLU 113 far 0 50 0 - 7.8-9.5 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.9-9.4 Violated in 3 structures by 0.01 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 82 far 0 90 0 - 8.0-10.3 Violated in 20 structures by 4.04 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.5-4.7 5.3=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 1.9-3.4 272=83, 2624/1.8=71, 275/2.5=65, 3.0/1348=43...(11) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.0-7.9 H ARG 74 - QG GLN 82 far 0 76 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 6 assignments used, quality = 1.00: H GLU 85 + HA GLN 82 OK 97 99 100 99 3.1-4.5 385=94, 356/3.6=36, 360/381=36, 355/7.0=15...(8) H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 2.9=100 HE21 GLN 71 - HA GLN 71 poor 13 59 23 - 4.2-6.1 H GLU 85 - HA LEU 89 far 0 79 0 - 6.6-8.1 H ALA 43 - HA GLN 71 far 0 58 0 - 6.8-9.0 H ALA 42 - HA GLN 71 far 0 54 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.3-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 72 76 100 95 1.8-3.6 4.3=62, 2.9/305=42, 322/2934=36, 338/4.5=29...(13) H ALA 43 - HG3 GLN 71 far 0 93 0 - 5.0-9.7 H GLU 85 - QG GLN 82 far 0 100 0 - 5.3-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QG GLN 82 far 0 68 0 - 9.7-13.1 Violated in 20 structures by 8.14 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 4.6-7.0 Violated in 20 structures by 2.00 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.92: H SER 79 + QG GLN 82 OK 92 100 100 92 1.9-4.3 1031=63, 340/1056=50, 320/4.5=43, 326/1354=11...(6) Violated in 1 structures by 0.02 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.82: H PHE 92 + HA LEU 89 OK 82 82 100 100 3.2-4.0 4.0/1386=69, 406/3.6=61, 1164/5.3=45, 1169/6.0=44...(13) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 2.3-4.3 1782=76, 2.1/1635=75, 2.1/1912=60, 3067/1636=53...(27) Violated in 10 structures by 0.16 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.66: QD2 LEU 73 + QB LEU 84 OK 66 95 70 100 2.2-5.3 3067/2.3=78, ~2997=57, 2.1/2939=57, 1101/3009=46...(27) Violated in 14 structures by 0.55 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 73 + QB LEU 84 OK 92 99 93 100 1.9-5.6 2997/2.3=97, 2.1/2938=80, 2993/321=79, 1923/2.5=65...(26) QD2 LEU 62 - QB LEU 84 poor 12 96 28 46 4.3-5.8 2262/2998=27, 1124/3015=15, 3141/3138=13 ?HB3 LEU 73 - QB LEU 84 poor 12 39 30 - 4.1-7.2 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 6.3-9.9 Violated in 3 structures by 0.07 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HA LEU 84 OK 97 99 98 100 1.8-4.5 3115/3123=83, 2997/4.0=75, 1923=75, 3110/3124=68...(25) ?HB3 LEU 73 - HA LEU 84 poor 10 39 55 45 3.8-6.3 1777/2941=13, 1081/3.0=9, 2969/6.1=9, 2955/6.9=8...(7) HB3 ARG 44 - HA LEU 84 far 0 81 0 - 6.3-9.0 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.4-7.9 Violated in 1 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.7-3.9 2938/2.5=92, 3133/3123=88, 2.1/2940=85, 3067/4.0=85...(22) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 6.4-10.2 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HG2 MET 83 poor 19 40 48 - 3.5-7.4 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.78: HB3 ARG 78 + HG2 MET 83 OK 78 85 93 99 2.0-6.5 2953/1.8=61, 1077/1068=59, 1645/3.3=57, 1.8/2780=51...(10) ?HB3 LEU 73 - HG2 MET 83 poor 7 56 58 20 3.5-7.4 1645/3.3=11, 2953/1.8=10 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 7.4-12.4 Violated in 3 structures by 0.19 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.5-3.3 3.3=100 HG2 ARG 78 + HG2 MET 83 OK 49 100 53 93 2.3-5.7 3.0/2946=44, 2816/2780=33, 2829/1022=30, ~2953=26...(12) ?HB3 LEU 73 - HG2 MET 83 poor 10 26 38 - 3.5-7.4 QB LEU 84 - HG2 MET 83 far 2 93 3 - 3.9-7.1 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.8-8.6 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.9-10.0 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 7.0-12.3 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HG2 MET 83 OK 97 100 98 100 1.8-5.4 3004/3.0=90, 1636/3.3=75, 1074/1068=71, 3025/5.0=61...(15) ?HB3 LEU 73 + HG2 MET 83 OK 51 95 68 79 3.5-7.4 2962/3.0=32, 2954/1.8=31, 2968/3.0=28, 1636/3.3=21 QD1 LEU 87 - HG2 MET 83 far 15 100 15 - 5.0-7.7 Violated in 3 structures by 0.06 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 2.6-5.5 2956/1.8=91, 2937/3.3=87, 2973/311=77, 2964/3.0=76...(30) Violated in 3 structures by 0.02 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 6.1-10.2 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.7-3.4 3.3=100 HB2 LEU 86 - HG3 MET 83 far 10 96 10 - 3.9-8.4 HG2 ARG 78 - HG3 MET 83 far 7 99 8 - 3.5-7.2 HG LEU 86 - HG3 MET 83 far 6 60 10 - 3.6-6.8 QB LEU 84 - HG3 MET 83 far 2 81 3 - 3.8-7.3 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 6.3-9.2 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 5.7-10.4 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.65: HB3 ARG 78 + HG3 MET 83 OK 65 85 78 99 2.8-7.4 2946/1.8=79, 1645/3.3=63, 1077/2981=52, ~2780=48...(9) ?HB3 LEU 73 - HG3 MET 83 lone 8 56 78 19 1.9-5.9 1645/3.3=11, 2946/1.8=8 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 6.7-11.5 Violated in 13 structures by 0.63 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HG3 MET 83 OK 97 100 98 100 1.8-5.3 3004/3.0=88, 1636/3.3=74, 3025/2980=63, 3067/2956=61...(16) ?HB3 LEU 73 + HG3 MET 83 OK 64 95 80 84 1.9-5.9 2948/1.8=32, 2962/3.0=31, 2968/3.0=27, 1932/2956=22...(7) QD1 LEU 87 + HG3 MET 83 OK 39 100 40 98 4.3-6.8 3133/2956=57, 3097/5.0=45, 3115/2955=45, 3123/6.9=32...(12) Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.8-4.7 2.1/2956=89, 1635/3.3=86, 1924/2971=74, 3.1/1898=70...(33) ?HB3 LEU 73 + HG3 MET 83 OK 24 39 98 62 1.9-5.9 1777/2956=18, 2969/3.0=17, 2963/3.0=14, 2972/2971=11...(8) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.8-4.1 2937/3.3=77, 3068/3056=74, 2973/2971=69, 2949/1.8=66...(30) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 5.8-9.0 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.2-7.8 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.5-10.5 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.92: ?HB3 LEU 73 + HB3 MET 83 OK 82 100 83 100 2.2-6.7 1898/3.0=91, 1894/2964=85, 1895/2963=74, 2961/3.0=71...(8) QD2 LEU 87 + HB3 MET 83 OK 52 93 58 96 3.8-7.7 3134/2964=69, 3110/2963=62, 3124/6.1=45, 2961/3.0=20...(6) QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 8.2-13.3 Violated in 4 structures by 0.07 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.75: ?HB3 LEU 73 + HG2 MET 83 OK 67 100 68 100 3.5-7.4 1898/1.8=90, 1894/2949=69, 1897/3.3=63, 1075/1068=60...(7) QD2 LEU 87 + HG2 MET 83 OK 23 93 30 83 4.8-8.2 3134/2949=50, 3124/6.9=28, 2960/3.0=22, 6.9/3058=21...(6) QD2 LEU 68 - HG2 MET 83 far 0 87 0 - 9.8-14.3 Violated in 7 structures by 0.33 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.2-4.0 3004/1.8=95, 3025/4.1=61, 1636/4.2=54, ~3000=53...(15) ?HB3 LEU 73 + HB3 MET 83 OK 51 95 68 79 2.2-6.7 2968/1.8=28, 2948/3.0=27, 2954/3.0=25, 1932/2964=20...(6) QD1 LEU 87 - HB3 MET 83 poor 20 100 20 - 3.7-7.6 Violated in 1 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HB3 MET 83 OK 97 99 98 100 1.9-4.8 2.1/2964=75, 1924/3.0=66, 1635/4.2=63, 2969/1.8=57...(29) ?HB3 LEU 73 - HB3 MET 83 poor 16 39 73 58 2.2-6.7 2969/1.8=17, 1777/2964=16, 2955/3.0=15, 2972/3.0=10...(7) HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 8.1-12.5 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 9.8-11.6 Violated in 1 structures by 0.06 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + HB3 MET 83 OK 94 99 95 100 1.7-5.7 1784/3.0=77, 2970/1.8=70, 2.1/2963=64, 2956/3.0=64...(25) Violated in 2 structures by 0.06 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.9-10.8 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.0-7.7 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.2-11.1 QB GLU 67 - HB2 MET 83 far 0 63 0 - 9.2-12.0 QG GLU 90 - HB2 MET 83 far 0 97 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.9-3.3 3004=85, 3025/1078=72, 2.3/3000=60, 1636/4.2=58...(13) ?HB3 LEU 73 + HB2 MET 83 OK 67 95 88 81 2.3-5.7 2962/1.8=33, 2948/3.0=28, 2954/3.0=26, 1636/4.2=20...(6) QD1 LEU 87 + HB2 MET 83 OK 58 100 60 97 3.6-6.4 3097/4.1=48, 3133/2970=47, 3115/2969=44, 3117/3000=38...(10) QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.8-3.9 2997/3004=81, 2.1/2970=78, 2963/1.8=76, 1924/3.0=75...(30) ?HB3 LEU 73 + HB2 MET 83 OK 22 39 95 60 2.3-5.7 2955/3.0=17, 1777/2970=16, 2963/1.8=14, 2972/3.0=11...(7) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.5-11.7 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 2.1-4.4 2964/1.8=85, 2973/3.0=83, 2956/3.0=72, 3067/3004=72...(26) Violated in 1 structures by 0.04 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.1-3.6 4.1=69, 1.8/311=65, 3.3/1640=51, 2981/2.9=43...(14) QB GLU 85 - HA MET 83 far 2 65 3 - 4.5-6.5 QG GLU 90 - HA MET 83 far 0 97 0 - 8.7-12.6 Violated in 1 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 73 + HA MET 83 OK 94 99 95 100 2.9-5.1 1924=99, 2.1/2973=88, 1635/1640=71, 1073/2.9=56...(23) ?HB3 LEU 73 - HA MET 83 poor 13 39 55 59 4.1-7.7 1777/2973=17, 2969/3.0=15, 2955/2971=14, 2963/3.0=13...(7) HB3 ARG 44 - HA MET 83 far 0 81 0 - 8.9-12.5 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.7-10.9 Violated in 5 structures by 0.14 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.82: QD2 LEU 73 + HA MET 83 OK 82 100 83 100 2.8-5.7 1784=93, 3068/3062=58, 2.1/1924=57, 2937/1640=55...(24) Violated in 8 structures by 0.29 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HA MET 83 far 9 93 10 - 4.1-7.7 Violated in 20 structures by 2.10 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.91: QD2 LEU 86 + HA MET 83 OK 91 98 100 93 1.8-3.6 2.1/3062=73, 1098/382=52, 2.1/2976=19, 2998/5.4=18...(6) QG2 VAL 77 - HA MET 83 far 2 95 3 - 4.6-7.2 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.1-9.7 QG1 VAL 88 - HA MET 83 far 0 99 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 2.6-4.1 1640=93, 1648/2.9=49, 3.3/2971=48, 3.3/311=44...(14) HG LEU 86 + HA MET 83 OK 29 60 55 87 2.9-6.1 2.1/3062=56, 2.1/2975=52, 5.0/382=26, 3066/2973=19 HB2 LEU 86 - HA MET 83 far 14 96 15 - 2.7-6.2 HG2 ARG 78 - HA MET 83 far 2 99 3 - 4.2-7.8 QB LEU 84 - HA MET 83 far 0 81 0 - 5.2-5.6 HB3 ARG 74 - HA MET 83 far 0 81 0 - 9.2-10.8 Violated in 13 structures by 0.22 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.6-2.8 4.2=65, 1640/3.0=57, 1636/3004=45, 1648/4.0=41...(14) QB LEU 84 + HB2 MET 83 OK 30 81 38 99 4.2-5.2 2.3/3004=60, 3.3/1078=53, 3000=44, 3014/4.0=26...(17) HG2 ARG 78 - HB2 MET 83 far 5 99 5 - 2.2-8.2 HG LEU 86 - HB2 MET 83 far 2 60 3 - 4.5-7.2 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 4.6-8.4 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.3-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.92: H LEU 84 + HG3 MET 83 OK 92 100 93 100 3.0-5.6 1078/3.0=85, 5.0=80, 3.6/2971=73, 353/2981=63...(18) H ARG 78 - HG3 MET 83 poor 19 85 23 - 3.8-6.9 Violated in 15 structures by 0.33 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 2.6-4.7 1068/1.8=94, 2.9/2971=77, 4.9=71, 1648/3.3=68...(18) Violated in 16 structures by 0.11 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.82: H GLN 82 + HG2 MET 83 OK 76 92 83 100 3.6-6.6 338/1068=83, 1646/3.3=78, 6.3/311=49, 1061/3.0=48...(7) H GLU 85 + HG2 MET 83 OK 27 99 28 100 5.0-7.3 356/1068=71, 355/5.0=71, 1087/6.6=48, 6.9/311=42...(9) Violated in 17 structures by 0.14 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 2.9-5.3 5.0=86, 1078/3.0=85, 2980/1.8=79, 348/1068=76...(16) H ARG 78 + HG2 MET 83 OK 89 97 93 100 3.8-5.7 1022=97, 4.0/2946=56, 4.0/2780=47, 1025/3.3=45...(7) Violated in 1 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-4.3 1068=100, 2981/1.8=67, 2.9/311=65, 1648/3.3=55...(14) Violated in 5 structures by 0.03 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.98: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.0-4.2 4.1=100 H ARG 78 + HB3 MET 83 OK 28 97 43 67 4.2-6.3 1022/3.0=51, 1025/4.2=31, 2904/2990=2 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.9-3.8 4.1=100 H ARG 78 - HB2 MET 83 far 6 85 8 - 4.2-7.2 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.96: HA LYS 80 + HB3 MET 83 OK 90 100 93 97 2.3-5.4 1639/4.2=68, 2903/4.0=48, 2991/1.8=45, 2904/4.1=38...(8) HA LEU 84 + HB3 MET 83 OK 61 71 88 99 3.7-5.6 ~1078=57, ~3000=55, 6.1=42, 4.0/2962=37...(12) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.6-9.7 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.98: HA LYS 80 + HB2 MET 83 OK 93 100 95 98 2.8-5.5 1639/4.2=68, 2861/3004=52, 2903/4.0=48, 2990/1.8=47...(8) HA LEU 84 + HB2 MET 83 OK 69 71 98 100 3.6-5.2 3.0/1078=79, 2.5/3000=59, 4.0/3004=58, 6.1=41...(12) HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.0-9.1 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 84 OK 29 100 35 82 2.3-5.2 3117/321=39, 3123/812=34, 3115/2993=34, 3097/5.3=14...(6) ?HB3 LEU 73 - HG LEU 84 poor 19 95 20 - 2.5-7.7 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 6.6-9.5 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HG LEU 84 OK 97 100 98 100 1.8-4.5 2997/2.1=93, 2939/321=49, ~3067=47, 1923/3.7=41...(20) ?HB3 LEU 73 - HG LEU 84 poor 9 39 23 - 2.5-7.7 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.0-8.0 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 6.7-11.9 Violated in 4 structures by 0.07 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.5 2.3=100 QE MET 83 + QD1 LEU 84 OK 71 93 83 92 2.2-3.8 1636=59, 1635/2997=25, 2937/3067=17, 4.2/3004=16...(16) HG2 ARG 70 - QD1 LEU 84 far 11 92 13 - 2.8-5.5 ?HB3 LEU 73 - QD1 LEU 84 poor 8 28 30 - 1.8-4.9 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.4-6.1 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.0-9.1 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.4-8.0 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.9-10.8 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.2-11.1 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 4.2-6.5 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.7-7.1 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.5-7.5 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 6.0-8.6 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.2-10.3 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 70 + QD1 LEU 84 OK 96 98 100 98 1.7-3.4 2.5/2573=44, 3.8/2574=36, 3.8/2572=33, 2.9/990=32...(16) Violated in 2 structures by 0.01 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 73 + QD1 LEU 84 OK 89 100 93 97 1.6-4.4 2.1/3067=41, 1918=38, 2993/2.1=33, 1635/1636=30...(18) ?HB3 LEU 73 - QD1 LEU 84 poor 18 39 45 - 1.8-4.9 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 5.7-7.7 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.4-8.7 Violated in 4 structures by 0.19 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 86 + QB LEU 84 OK 93 100 98 96 3.3-4.4 3049/3117=57, 3077/3009=47, 1105/3011=35, 2975/5.4=26...(12) QG1 VAL 88 + QB LEU 84 OK 87 95 100 92 1.8-4.0 2.1/3001=59, 3.2/3138=35, 2768/3015=29, 1090/1087=18...(10) ?HB3 LEU 73 - QB LEU 84 far 7 100 8 - 4.1-7.2 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.5-9.5 QQG VAL 104 - QB LEU 84 far 0 78 0 - 9.7-11.9 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 9.8-11.8 Violated in 2 structures by 0.01 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + QB LEU 84 far 2 83 3 - 4.1-7.2 HB3 LEU 65 + QB LEU 84 far 0 100 0 - 4.5-6.1 HB3 LEU 89 + QB LEU 84 far 0 89 0 - 5.6-8.1 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.8-7.5 HB3 LEU 93 + QB LEU 84 far 0 85 0 - 9.7-12.3 Violated in 20 structures by 1.38 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.64: HB2 MET 83 + QB LEU 84 OK 64 76 85 100 4.2-5.2 3004/2.3=83, 1078/3013=66, 4.0/3014=41, 6.0=31...(19) HG3 GLU 81 - QB LEU 84 poor 19 76 25 - 3.9-7.0 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 5.4-10.2 Violated in 20 structures by 0.68 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.69: HB VAL 88 + QB LEU 84 OK 69 71 100 98 1.9-3.5 1084/1087=67, 1092/3009=48, 3.0/3138=45, 2.1/2998=39...(9) HB2 LEU 87 - QB LEU 84 far 10 81 13 - 4.1-7.3 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.86: HB2 CYS 69 + QD1 LEU 84 OK 78 97 85 95 2.4-5.6 3005/2.3=35, 4.3/990=33, 2563=29, 1.8/2560=27...(14) HG2 MET 83 + QD1 LEU 84 OK 35 100 35 100 1.8-5.4 3.0/3004=66, 3.3/1636=58, 1068/1074=46, 5.0/3025=37...(14) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.7-10.0 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.8-11.7 Violated in 10 structures by 0.21 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 6.9-9.0 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 7.1-10.1 Violated in 20 structures by 3.57 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.83: HB2 MET 83 + QD1 LEU 84 OK 83 85 100 98 1.9-3.3 3000/2.3=48, 1078/3025=47, 4.2/1636=34, 4.0/1074=31...(13) HG3 GLU 81 - QD1 LEU 84 far 2 85 3 - 4.0-6.6 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 6.9-11.7 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 7.5-10.0 Violated in 3 structures by 0.04 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.62: HB2 CYS 69 + QB LEU 84 OK 62 73 100 84 1.8-4.4 3002/2.3=59, ~2560=32, ~2556=21, 2563/3117=19 HG2 MET 83 - QB LEU 84 far 2 87 3 - 3.9-7.1 Violated in 0 structures by 0.00 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.74: HD2 PRO 75 + QD1 LEU 84 OK 74 100 75 99 2.7-5.2 1.8/2680=62, 2683=60, 2.9/2697=48, 3.6/3007=42...(14) HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.7-7.2 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.8-7.4 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 8.5-10.7 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 9.9-11.9 Violated in 20 structures by 0.58 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.44: HA PRO 75 + QD1 LEU 84 OK 44 99 45 100 3.6-5.7 2.2/2697=66, 2695=57, 3.6/3006=56, 3.6/2680=51...(11) Violated in 19 structures by 0.90 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 + QB LEU 84 far 2 93 3 - 4.8-7.4 HA LEU 86 + QB LEU 84 far 0 99 0 - 6.5-6.9 Violated in 20 structures by 1.67 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.82: H LEU 86 + QB LEU 84 OK 82 99 83 100 4.1-4.8 358/1087=57, 383/2.5=54, 3023/2.3=50, 363/3011=45...(18) HZ PHE 47 - QB LEU 84 far 2 90 3 - 4.7-6.2 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 6.8-9.9 Violated in 20 structures by 0.68 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.89: H LEU 87 + QB LEU 84 OK 89 97 93 100 4.1-5.3 3017/2.5=65, 363/3009=63, 1104/3117=53, 357/1087=52...(15) Violated in 19 structures by 0.36 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.2-3.2 1087=93, 355/3013=59, 3024/2.3=56, 3021/321=53...(17) H GLN 82 - QB LEU 84 poor 15 73 20 - 4.4-6.1 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.2-11.8 H ALA 43 - QB LEU 84 far 0 92 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-3.0 3.3=97, 3025/2.3=59, 3022/321=52, 355/1087=42...(20) H ARG 78 - QB LEU 84 far 0 68 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.1-5.0 353/3013=82, 1074/2.3=74, 4.0/3000=61, 356/1087=58...(14) Violated in 7 structures by 0.06 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.1-4.5 3020/2.5=77, 364/3011=75, 4.0/3001=74, 362/3009=69...(14) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.96: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.1-4.5 3009/2.5=89, 383=86, 358/3.6=84, 361/3.0=70...(17) HZ PHE 47 + HA LEU 84 OK 36 73 58 85 4.7-6.5 3099/3128=57, 3105/3131=36, 321/3020=31, 292/3123=22 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 3.0-4.0 3011/2.5=66, 1104/3123=60, 3091/3124=57, 357/3.6=49...(12) Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.4-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 2.6-4.1 1123/3123=75, 3015/2.5=68, 3093/3124=64, 364/3017=62...(13) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.73: H GLU 85 + HG LEU 84 OK 73 97 75 100 2.6-5.2 1087/2.5=83, 3024/2.1=73, 355/3022=63, 3.6/812=63...(10) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.6-12.9 Violated in 14 structures by 0.50 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 1.6-4.2 3025/2.1=72, 3013/321=70, 3.0/812=56, 355/3021=40...(14) H ARG 78 - HG LEU 84 far 0 68 0 - 7.7-10.6 Violated in 10 structures by 0.19 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.68: H LEU 86 + QD1 LEU 84 OK 68 93 73 100 4.6-6.0 3009/2.3=83, 358/3024=64, 1101/3067=61, 361/3025=55...(11) HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 5.8-7.7 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.1-7.8 Violated in 20 structures by 0.79 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.4-4.2 1087/2.3=85, 3021/2.1=70, 355/3025=65, 1091=53...(15) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.4-10.3 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.2-11.0 Violated in 9 structures by 0.05 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.6-2.8 1080=73, 3013/2.3=65, 3022/2.1=60, 1078/3004=45...(19) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.79: H ARG 74 + QD1 LEU 84 OK 63 63 100 100 2.6-4.9 4.8/3006=46, 4.8/2680=42, 5.5/2997=41, 314/2996=39...(16) H GLN 71 + QD1 LEU 84 OK 44 93 48 100 4.3-6.1 3.6/2996=69, 277=56, 4.0/2573=52, 285/2574=50...(12) Violated in 2 structures by 0.02 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 far 7 87 8 - 4.4-7.1 H LEU 65 + QD1 LEU 84 far 0 60 0 - 6.6-9.2 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 7.4-11.7 Violated in 19 structures by 1.42 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.33: QD1 LEU 84 + HG3 GLU 81 OK 33 96 40 86 4.0-6.6 3029/1.8=45, 1046/2913=42, 2861/7.2=19, 2860/7.5=17...(7) QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 6.5-9.8 QD2 LEU 89 - HG3 GLU 81 far 0 93 0 - 7.8-12.3 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 8.9-12.5 Violated in 19 structures by 1.01 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.44: QD1 LEU 84 + HG2 GLU 81 OK 29 96 33 95 4.5-6.4 3028/1.8=78, 1046/2912=44, 2861/7.2=19, 2860/7.5=17...(7) QD1 LEU 84 + HG2 GLU 85 OK 20 58 40 87 4.5-5.8 3024/1085=59, 3023/5.1=35, 6.2/326=21, 7.7=17...(6) QD1 LEU 87 - HG2 GLU 85 poor 15 58 25 - 4.6-6.7 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 6.4-8.6 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 6.4-10.3 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 7.9-12.4 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 8.1-11.6 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 8.8-10.4 Violated in 19 structures by 0.40 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 86 + HG3 GLU 85 OK 65 68 98 97 2.0-4.6 2.1/3057=71, 3031/1.8=67, 1098/5.1=27, 6.3/1389=25...(9) QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 5.5-7.1 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.4-10.7 Violated in 6 structures by 0.13 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.67: QD2 LEU 86 + HG2 GLU 85 OK 67 68 100 98 2.0-5.0 3030/1.8=85, ~3057=57, 1098/5.1=32, 6.3/326=31...(9) QG1 VAL 88 - HG2 GLU 81 far 3 61 5 - 4.0-9.0 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 5.5-7.2 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 5.8-9.5 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.2-11.5 Violated in 8 structures by 0.16 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.87: QG1 VAL 88 + HA GLU 85 OK 87 90 100 97 2.4-4.2 2.1/3151=72, 3033/2.5=47, 3.9/3045=41, ~1084=35...(8) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 6.7-8.8 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 9.9-11.6 Violated in 2 structures by 0.04 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.87: QG1 VAL 88 + QB GLU 85 OK 87 90 98 98 3.6-5.2 3032/2.5=85, ~3151=56, ~1084=47, ~1089=38...(7) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 6.3-8.7 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 8.7-10.4 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 9.5-11.9 Violated in 7 structures by 0.11 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 85 poor 20 89 23 - 5.5-7.5 HB2 SER 79 - HG2 GLU 81 poor 18 52 68 52 2.6-6.3 344/5.1=24, 342/4.9=20, 7.9/294=13, 331/8.1=8 HA SER 79 - HG2 GLU 81 poor 12 52 23 - 4.6-8.0 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.6-8.9 Violated in 14 structures by 0.23 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 7.0-9.1 HA SER 79 + HG3 GLU 85 far 0 89 0 - 9.1-10.6 Violated in 20 structures by 2.75 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG3 GLU 85 far 0 100 0 - 7.8-9.9 Violated in 20 structures by 4.42 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 100 2.7-3.6 1085/1.8=76, 3.0/1389=63, 5.0=49, ~326=43...(14) H GLN 82 - HG3 GLU 85 far 0 100 0 - 5.5-6.5 H GLU 114 - HG3 GLU 85 far 0 76 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG2 GLU 85 far 0 99 0 - 8.4-10.5 Violated in 20 structures by 5.11 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 3 out of 4 assignments used, quality = 0.99: H GLU 85 + HG2 GLU 85 OK 95 96 100 99 1.9-2.5 1085=75, 3037/1.8=62, 3.0/326=60, ~1389=32...(13) H GLN 82 + HG2 GLU 85 OK 74 97 90 85 3.8-4.8 1057=82, ~362=11, ~220=3, 3.6/294=3 H GLN 82 + HG2 GLU 81 OK 28 60 48 98 2.4-5.3 1058/1.8=63, 1062/3.0=54, 4.9=38, 2922/3.0=37...(10) H GLU 85 - HG2 GLU 81 far 3 58 5 - 3.6-7.2 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 5.2-7.3 Violated in 20 structures by 2.42 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.3-2.6 3.4=100 H GLN 82 - QB GLU 85 far 15 100 15 - 4.7-5.8 H GLU 114 - QB GLU 85 far 0 90 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 lone 14 100 100 14 4.1-5.5 5.0/3784=10, 7.4/3738=3 H GLY 110 - QB GLU 85 far 0 99 0 - 6.9-9.3 Violated in 16 structures by 0.25 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.4-7.4 H GLU 114 - HA GLU 85 far 0 76 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.0-4.2 372=98, 1121/3151=62, 3.9/3032=52, 362/3.6=47...(16) Violated in 1 structures by 0.01 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 far 5 100 5 - 4.2-5.6 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 6.5-8.3 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 7.4-11.2 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.62: QD1 LEU 87 + QD2 LEU 86 OK 62 99 93 67 1.6-3.3 1104/1105=16, 3.1/3052=13, ~3114=10, 3121/2.1=9...(14) QD1 LEU 84 - QD2 LEU 86 far 12 99 13 - 2.7-4.2 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.3-7.6 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 7.1-8.4 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.1-11.4 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 9.5-11.9 Violated in 7 structures by 0.28 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 4 out of 12 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 37 54 90 76 1.9-3.8 2.5/4008=21, ~4007=17, 4038=13, 4038/2.1=12...(15) HG LEU 87 + QD2 LEU 86 OK 35 100 40 89 1.6-5.7 2.1/3049=67, 3100/1105=21, 3.0/3052=19, ~3114=15...(11) HG2 ARG 123 + QD2 LEU 122 OK 23 72 48 67 2.1-7.0 2.5/4039=25, 4044/5.0=14, 5.2/3079=14, 1.8/4036=9...(10) HG LEU 84 - QD2 LEU 86 far 0 99 0 - 3.7-5.4 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.8-7.3 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.1-7.3 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.6-7.9 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 7.4-9.8 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 8.1-10.6 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.1-12.7 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 far 13 84 15 - 3.5-6.1 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.1-6.8 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.6-9.0 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 8.6-12.5 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.9-11.3 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.83: HB2 LEU 87 + QD2 LEU 86 OK 71 78 93 98 1.8-4.9 3.1/3049=77, 4.0/1105=39, 5.6/827=28, ~3114=21...(14) HB VAL 88 + QD2 LEU 86 OK 42 87 63 77 3.3-5.6 1092/3077=34, 3135=18, 4.0/1122=16, 7.3/3049=15...(9) QG GLU 125 - QD2 LEU 122 far 12 78 15 - 3.0-7.8 HB2 PRO 126 - QD2 LEU 122 far 4 76 5 - 4.2-11.0 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 5.2-8.9 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 5.2-9.0 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 7.3-12.9 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 9.7-14.0 Violated in 5 structures by 0.12 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-2.7 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 far 2 84 3 - 3.7-6.5 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.9-8.4 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 5 100 5 - 2.9-6.4 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.5-7.9 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 6.7-12.9 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 6.8-9.9 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 8.2-10.6 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 8.5-11.3 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 10 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-2.6 3.1=83, 342/2.1=62, 3.2/3080=31, ~827=19...(15) QE MET 83 - QD1 LEU 86 far 2 100 3 - 3.8-5.9 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.6-6.7 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.7-8.3 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 6.7-12.9 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 8.2-10.6 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.3-11.5 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 9.2-10.9 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.86: HG3 MET 83 + QD1 LEU 86 OK 86 99 93 94 2.2-5.4 1.8/3058=65, 4.1/3062=53, 2956/3068=50, 2803/2809=13...(6) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.5-8.7 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.5-11.4 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.2-14.1 Violated in 4 structures by 0.11 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.67: HG3 GLU 85 + QD1 LEU 86 OK 67 100 70 96 2.1-5.4 3030/2.1=71, ~3031=45, 5.1/3080=38, 1389/6.3=25...(7) HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.9-8.0 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 7.5-13.4 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 9.0-13.3 Violated in 17 structures by 0.63 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.70: HG2 MET 83 + QD1 LEU 86 OK 70 73 98 98 2.7-5.3 1.8/3056=88, 4.1/3062=64, 2949/3068=39, 2948/8.9=7 HD3 ARG 44 - QD1 LEU 86 far 2 97 3 - 5.2-9.3 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 5.5-8.9 Violated in 4 structures by 0.15 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.24: HD3 ARG 78 + QD1 LEU 86 OK 24 83 33 90 4.0-10.4 1.8/2809=61, 2801=60, 2812/3062=29, 2802/2.1=12 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 6.9-9.7 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 7.7-10.2 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 7.7-11.2 Violated in 20 structures by 2.71 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 78 + QD1 LEU 86 far 10 68 15 - 4.4-10.3 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 5.6-9.7 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 8.7-11.3 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 9.3-11.3 Violated in 20 structures by 2.17 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 + QD1 LEU 86 far 0 100 0 - 5.3-8.0 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 8.5-12.0 Violated in 20 structures by 2.91 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.87: HA MET 83 + QD1 LEU 86 OK 87 90 100 96 1.8-4.3 2975/2.1=53, 1784/3068=51, 382/3080=41, 4.1/3056=37...(7) Violated in 5 structures by 0.10 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.8-7.5 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.8-8.5 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 8.8-12.1 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-3.0 2.9=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.2-7.2 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.8-9.2 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.6-10.2 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.22: QD2 LEU 73 + HB3 LEU 86 OK 22 83 28 99 4.2-6.2 3068/3.1=62, 1101/3.2=48, 3066/2.9=44, 1788/1108=36...(11) Violated in 20 structures by 1.30 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.77: QD2 LEU 73 + HG LEU 86 OK 77 100 78 100 3.3-5.5 3068/2.1=97, 1101/3075=61, 3065/2.9=55, 1102/3076=46...(9) Violated in 7 structures by 0.30 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 1.9-4.0 2.1/2997=84, 2938/2.3=48, 2937/1636=42, 1932=38...(24) Violated in 11 structures by 0.12 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 73 + QD1 LEU 86 OK 90 100 100 90 2.3-3.7 3066/2.1=30, 1784/3062=27, 1101/3080=25, 3065/3.1=24...(12) Violated in 15 structures by 0.28 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 6.5-7.8 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-3.6 3.2=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.4-9.0 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.22: HH2 TRP 72 + HB3 LEU 86 OK 22 97 23 100 3.8-7.8 3074/1.8=72, 207/3065=59, 120/5.4=46, ~3081=41...(12) HZ2 TRP 72 - HB3 LEU 86 far 12 78 15 - 4.3-8.3 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.6-8.9 Violated in 18 structures by 2.14 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.2-3.6 3.2=100 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.8-9.0 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.36: HH2 TRP 72 + HB2 LEU 86 OK 36 85 43 100 3.8-7.5 3072/1.8=82, 204/3114=77, ~3081=45, 120/5.4=44...(11) HZ2 TRP 72 - HB2 LEU 86 far 12 93 13 - 4.9-7.8 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.5-8.6 Violated in 20 structures by 1.44 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.6-3.9 3077/2.1=64, 3.2/342=63, 1099/2.1=62, 3.0/337=43...(19) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.9-9.1 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 8.0-12.5 Violated in 10 structures by 0.13 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.8-4.6 1105/2.1=82, 359/3075=75, 4.1/342=72, 1108/2.9=71...(14) Violated in 2 structures by 0.01 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.5-2.7 1098=98, 3075/2.1=70, 3.0/827=69, 1099/2.1=65...(22) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 4.8-7.1 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 4 out of 6 assignments used, quality = 0.92: HH2 TRP 72 + QD2 LEU 86 OK 71 85 85 98 2.7-5.2 205/3049=60, 3072/3.1=45, 3074/3.1=44, ~3081=36...(11) HZ2 TRP 72 + QD2 LEU 86 OK 48 93 58 90 2.5-6.2 193=44, 3081/2.1=32, ~3072=27, ~3074=26...(9) H ILE 100 + QD2 LEU 122 OK 30 63 70 68 3.9-7.1 ~4005=38, 3994/2.1=22, 3.0/425=14, ~425=10...(6) H ARG 103 + QD2 LEU 122 OK 24 54 65 69 3.9-5.6 3994/2.1=25, 5.1/4008=23, 4.0/3556=15, 3564/3555=14...(7) QE PHE 47 - QD2 LEU 86 far 10 97 10 - 4.9-7.2 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.8-10.0 Violated in 3 structures by 0.06 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.51: H ARG 124 + QD2 LEU 122 OK 51 78 83 79 3.3-5.5 609/5.0=28, 4.0/4039=26, 1337/2.1=16, 1340=13...(12) H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.3-7.2 H ARG 78 - QD2 LEU 86 far 0 73 0 - 6.9-9.0 H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.1-10.3 Violated in 19 structures by 0.85 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.8-4.3 1099=97, 3075/2.1=74, 3077/2.1=72, 3.2/3055=68...(21) HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 6.6-9.1 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.7-8.3 Violated in 7 structures by 0.09 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.70: HZ2 TRP 72 + QD1 LEU 86 OK 70 98 73 99 2.3-5.9 198/3068=74, 193/2.1=43, ~3072=37, ~3074=36...(10) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.1-7.7 H TRP 72 - QD1 LEU 86 far 0 97 0 - 7.2-9.9 Violated in 14 structures by 0.38 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.2-4.5 4.7=100 H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.1-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.1-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 67 0 - 6.9-7.4 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 6.9-9.5 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.55: H GLU 90 + HA LEU 86 OK 55 73 78 97 4.1-5.6 408=69, 412/3088=49, 4.6/1886=43, 4.6/1888=42...(6) H GLY 94 - HA LEU 86 far 0 100 0 - 9.8-11.5 Violated in 19 structures by 0.61 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.95: H LEU 89 + HA LEU 86 OK 95 97 100 98 4.3-5.1 366/3.6=53, 1131/1886=53, 404/408=51, 4.0/1888=48...(9) H GLY 127 - HA ARG 103 far 0 34 0 - 5.8-18.2 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-6.9 Violated in 18 structures by 0.28 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.74: HZ3 TRP 72 + QD2 LEU 87 OK 74 78 95 100 1.8-4.9 2.4/204=75, 215=69, 119/192=36, ~205=36...(11) HE3 TRP 72 - QD2 LEU 87 poor 20 99 20 - 1.8-6.0 Violated in 6 structures by 0.13 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.8-3.4 204=100, 205/2.1=51, 2.4/3089=50, 2.5/192=38...(14) QE PHE 47 + QD2 LEU 87 OK 27 65 48 87 2.5-4.7 ~296=30, ~3099=26, ~3103=17, 318/2.1=15...(14) H GLU 67 - QD2 LEU 87 far 0 99 0 - 6.2-10.5 Violated in 1 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.5-4.1 1106=89, 1104/2.1=68, 3.0/847=63, 3100/2.1=60...(20) Violated in 1 structures by 0.03 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.36: H GLU 90 + QD2 LEU 87 OK 36 100 38 97 4.5-6.8 407/847=75, 405/3093=53, 408/6.3=37, 404/7.5=28...(6) H ALA 63 - QD2 LEU 87 far 0 93 0 - 9.4-13.3 H HIS 51 - QD2 LEU 87 far 0 89 0 - 9.6-13.4 Violated in 18 structures by 1.07 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 2.4-4.4 1123/2.1=81, 3.6/847=74, 1119/3.1=69, 5.0=68...(22) Violated in 1 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.40: HE3 TRP 72 + QD1 LEU 87 OK 40 57 73 98 2.6-7.1 4.3/205=54, ~3089=52, ~215=51, 2.5/216=32...(10) Violated in 11 structures by 0.63 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 1.9-4.5 205=97, 204/2.1=92, 207/3133=55, 120/3.9=55...(17) QE PHE 47 + QD1 LEU 87 OK 85 85 100 100 2.2-4.5 ~296=53, ~3099=47, ~3103=33, 2.2/292=30...(22) HZ2 TRP 72 + QD1 LEU 87 OK 63 76 83 100 1.7-5.4 2.5/205=77, 190/2.1=62, ~204=56, 192/2.1=50...(13) H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.3-3.4 1104=99, 1106/2.1=73, 3100/2.1=69, 1105/3049=60...(22) H ARG 46 - QD1 LEU 87 far 0 60 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 3.6-5.2 3.0/3123=87, 3.3/3117=63, ~3124=49, 1081/3115=47...(14) H CYS 49 - QD1 LEU 87 far 0 100 0 - 7.3-10.0 H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.6-10.9 Violated in 4 structures by 0.07 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.5-3.6 1123=97, 3093/2.1=79, 364/1104=75, 1119/3.1=73...(26) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HG LEU 87 OK 92 92 100 100 2.0-4.8 296=91, 3103/3.0=52, 292/2.1=37, 3105/3.0=36...(14) H LEU 86 - HG LEU 87 far 17 100 18 - 3.4-6.6 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.0-9.2 Violated in 9 structures by 0.17 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.5-3.8 1104/2.1=77, 1106/2.1=72, 3.0/347=44, 1110/3.0=43...(19) H ARG 46 - HG LEU 87 far 0 60 0 - 8.1-11.7 Violated in 5 structures by 0.03 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.8-4.3 1123/2.1=92, 3093/2.1=88, 1119/3.0=84, 5.4=81...(18) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 2.0-5.3 296/3.0=79, 3105/1.8=55, 321/4.4=52, 2.2/314=46...(13) H LEU 86 - HB3 LEU 87 far 10 100 10 - 4.9-6.8 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 7.3-10.3 Violated in 1 structures by 0.02 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 2.9-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.86: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 2.1-5.2 3103/1.8=74, 3099/3.0=72, 321/4.4=42, 3153/6.1=37...(14) H LEU 86 + HB2 LEU 87 OK 38 96 40 100 4.5-6.3 363/4.0=73, 1097/3.1=65, 377/3.0=58, 362/3107=53...(15) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 6.6-10.1 Violated in 2 structures by 0.01 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.2-4.3 4.4=92, 1119/1.8=89, 1123/3.1=68, 364/4.0=60...(21) Violated in 2 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 84 - QD2 LEU 87 far 7 100 8 - 2.9-5.9 ?HB3 LEU 73 - QD2 LEU 87 far 2 95 3 - 3.2-5.9 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.7-8.3 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 6.5-10.0 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.86: QD1 LEU 73 + QD2 LEU 87 OK 86 99 88 99 1.7-5.1 3115/2.1=68, 2.1/3134=57, ~3133=28, 3125/2.1=27...(18) HB3 ARG 44 - QD2 LEU 87 far 8 81 10 - 2.1-5.7 ?HB3 LEU 73 - QD2 LEU 87 far 4 39 10 - 3.2-5.9 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 5.3-8.4 Violated in 8 structures by 0.41 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 73 100 78 94 1.5-5.4 342/3114=49, ~3049=34, 3066/3134=26, 3076/1106=24...(15) HG LEU 84 - QD2 LEU 87 far 7 92 8 - 3.4-6.7 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.6-7.6 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 6.3-10.4 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 7.3-9.4 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 12 100 13 - 3.7-6.2 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 7.2-12.1 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 1 out of 11 assignments used, quality = 0.64: HB2 LEU 86 + QD2 LEU 87 OK 64 98 73 89 1.6-6.2 4.1/3091=29, 3.2/1097=26, 342/3111=22, ~3049=21...(15) QB LEU 84 - QD2 LEU 87 far 15 100 15 - 3.1-6.1 ?HB3 LEU 73 - QD2 LEU 87 far 2 28 8 - 3.2-5.9 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.4-7.2 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.6-7.6 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 6.3-10.1 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 7.0-10.4 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 7.3-9.5 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 7.7-11.1 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 8.3-11.6 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.0-12.7 Violated in 16 structures by 0.72 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.80: QD1 LEU 73 + QD1 LEU 87 OK 80 99 83 98 1.7-4.0 3110/2.1=56, 2.1/3133=41, 1918=32, ~3134=26...(22) HB3 ARG 44 - QD1 LEU 87 far 2 81 3 - 2.1-6.7 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.2-7.0 Violated in 9 structures by 0.20 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 5.3-8.3 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 2 out of 11 assignments used, quality = 0.94: QB LEU 84 + QD1 LEU 87 OK 92 100 93 99 2.0-4.2 2.5/3123=51, 322=48, 2939/3115=27, 2938/3133=27...(21) HB2 LEU 86 + QD1 LEU 87 OK 33 98 35 98 1.9-6.0 3114/2.1=64, 3.1/3049=59, 4.1/1104=30, 5.4/348=18...(18) ?HB3 LEU 73 - QD1 LEU 87 far 1 28 5 - 3.9-5.8 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.7-6.6 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.1-7.8 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 5.4-8.5 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 7.0-10.4 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.1-10.1 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.4-8.7 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.8-11.5 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 8.4-10.9 Violated in 7 structures by 0.10 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 44 100 45 98 1.8-5.6 2.1/3049=79, 3111/2.1=27, 3076/1104=26, 3066/3133=25...(17) HG LEU 84 + QD1 LEU 87 OK 29 92 38 85 2.3-5.2 2.5/3117=40, 3.7/3123=35, 2993/3115=34, 2992=21...(6) QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.1-7.8 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.5-8.1 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 6.4-11.4 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.0-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 77 97 90 87 2.7-5.1 4.0/1123=36, 3001/3117=25, 1130/1132=23, 1084/1091=20...(10) HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.6-2.9 318=50, 3124/2.1=49, 2.5/3117=47, 3128/2.1=39...(14) HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.8-9.5 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.6-8.8 HA3 GLY 94 - QD1 LEU 87 far 0 100 0 - 8.3-10.2 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.5-11.8 HA2 GLY 94 - QD1 LEU 87 far 0 63 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.95: HA LEU 84 + QD2 LEU 87 OK 95 100 95 100 1.6-5.0 3123/2.1=86, 3128/2.1=60, 3017/3091=47, 2940/3110=47...(14) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 5.3-8.8 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.9-10.8 HA3 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.3-10.8 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 9.4-12.3 HA2 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.6-12.0 Violated in 4 structures by 0.15 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.87: QD1 LEU 73 + HG LEU 87 OK 87 99 88 100 2.4-5.5 3115/2.1=99, 3110/2.1=97, 2.1/3132=74, ~3134=63...(19) HB3 ARG 44 - HG LEU 87 poor 19 81 63 37 3.3-8.2 261/264=15, 195/190=14, 206/203=10, 3130/3.0=4 ?HB3 LEU 73 - HG LEU 87 far 3 39 8 - 3.8-7.5 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.3-9.4 Violated in 8 structures by 0.16 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 3.8-7.5 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 4.2-6.5 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 5.4-8.6 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 7.4-11.9 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 87 far 2 100 3 - 3.8-7.5 HG LEU 65 - HG LEU 87 far 0 63 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.9-5.1 3123/2.1=93, 3124/2.1=82, 3131/3.0=65, 3017/3100=46...(14) HA LEU 45 - HG LEU 87 far 0 100 0 - 7.2-10.8 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.7-11.8 HA LEU 62 - HG LEU 87 far 0 92 0 - 7.9-11.8 Violated in 7 structures by 0.11 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 89 + HB2 LEU 87 far 0 97 0 - 8.7-10.1 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 9.9-13.0 Violated in 20 structures by 3.76 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 0.80: QD1 LEU 73 + HB2 LEU 87 OK 80 100 80 100 3.0-6.4 3115/3.1=96, 3110/3.1=95, 3125/3.0=65, ~3134=64...(16) HB3 ARG 44 - HB2 LEU 87 lone 7 92 50 15 4.3-8.1 3125/3.0=14 ?HB3 LEU 73 - HB2 LEU 87 far 2 39 5 - 5.7-8.6 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.7-9.6 Violated in 10 structures by 0.33 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.41: HA LEU 84 + HB2 LEU 87 OK 41 97 43 100 3.1-6.4 3123/3.1=69, 3128/3.0=60, 3124/3.1=59, 3017/4.0=50...(12) HA ARG 66 - HB2 LEU 87 far 0 65 0 - 5.9-9.8 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 7.5-9.7 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 8.6-12.8 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 8.8-12.3 HA3 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.3-11.5 Violated in 15 structures by 0.71 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.9-4.7 3134/2.1=94, 3133/2.1=89, ~3115=70, ~3110=67...(17) Violated in 1 structures by 0.01 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.7-4.0 2.1/3115=88, 3134/2.1=78, 3132/2.1=51, ~3110=49...(23) Violated in 2 structures by 0.02 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.7-3.7 2.1/3110=73, 3133/2.1=57, 1780=41, ~3115=41...(20) Violated in 4 structures by 0.06 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 + HB VAL 88 OK 33 83 48 84 3.3-5.6 1098/1092=35, 3052=22, 3049/3122=22, 1122/4.0=17...(10) QD1 LEU 93 - HB VAL 88 far 0 71 0 - 6.2-9.1 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 6.7-16.3 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 6.9-14.1 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 7.9-16.8 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 8 83 10 - 3.3-4.8 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 5.7-8.9 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.4-10.5 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 8.6-10.9 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 8.9-11.6 QG2 ILE 100 - QG2 VAL 88 far 0 97 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.72: QB LEU 84 + HA VAL 88 OK 72 81 95 94 4.0-5.4 3001/3.0=54, 3015/3.0=40, 3011/376=38, ~3020=32...(9) HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.0-8.4 HG LEU 89 - HA VAL 88 far 0 100 0 - 7.0-7.9 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.2-9.1 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 8.0-12.3 QD LYS 80 - HA VAL 88 far 0 99 0 - 9.6-13.3 Violated in 14 structures by 0.28 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.63: HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.5-5.4 ~3794=50, 3796/3.2=47, ~3149=47, ~3777=46...(15) QB ARG 66 - HA VAL 88 poor 19 85 23 - 5.0-6.4 QB ALA 61 - HA VAL 88 far 0 95 0 - 7.1-8.6 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.1-13.3 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.4-12.9 Violated in 17 structures by 0.32 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 99 2.9-4.2 291/88=66, 319/95=66, 1153/3155=48, 1171/3158=41...(8) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 3.5-5.0 2262/3.2=90, 2374/3140=58, ~2270=57, 1133/3.6=56...(13) QD1 LEU 73 + HA VAL 88 OK 34 90 40 95 5.4-8.8 1103/376=52, 1124/3.0=31, 3148/676=28, 3115/6.2=28...(9) HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 far 17 100 18 - 3.2-5.7 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 4.7-7.0 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.47: QG ARG 66 + QG2 VAL 88 OK 47 99 48 99 3.7-5.0 2.1/2425=61, 2411=58, 3.3/2429=51, 2412/2.1=42...(12) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 5.5-9.5 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.2-8.6 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.7-8.9 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.1-7.8 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 8.1-10.2 Violated in 20 structures by 0.74 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.96: QB ARG 66 + QG2 VAL 88 OK 94 95 100 99 2.0-3.6 3147/2.1=62, 2425=57, 2.1/3144=55, 2.5/2429=52...(12) HG LEU 84 + QG2 VAL 88 OK 30 60 85 59 2.1-4.5 ~3001=23, 5.2/1089=17, ~3138=15, ~2998=12...(6) HG3 PRO 112 - QG2 VAL 88 far 7 68 10 - 1.8-5.5 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.7-6.4 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.1-9.1 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 8.4-12.5 Violated in 1 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 10 assignments used, quality = 0.84: HB2 LEU 65 + QG1 VAL 88 OK 69 78 100 88 1.8-3.8 1.8/2364=46, 2365=35, 4.6/945=24, 2366/2262=19...(9) QB GLU 76 + QG1 VAL 77 OK 49 77 65 97 3.4-4.3 2.5/2779=59, 4.0/2763=30, 1731/2.1=28, 3.4/2770=25...(13) HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.3-8.1 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.0-8.7 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.1-7.3 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 6.5-10.9 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 7.3-7.6 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.8-10.8 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.2-9.9 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.9-11.1 Violated in 4 structures by 0.03 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: QB ARG 66 + QG1 VAL 88 OK 99 100 100 99 2.0-3.5 2426=57, 2425/2.1=50, 2.5/3845=40, 941/945=36...(15) HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 5.1-6.5 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 6.5-10.0 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.3-10.1 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 8.0-8.9 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.0-11.3 Violated in 12 structures by 0.12 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 99 100 100 100 1.8-4.3 2262/2.1=83, ~2270=41, 3747/3778=36, 3749/3149=35...(12) QD1 LEU 73 + QG2 VAL 88 OK 50 99 70 73 3.2-6.4 1103/1107=27, 1124/1121=17, 3115/6.6=16, 3110/6.6=15...(10) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 5.9-9.4 Violated in 4 structures by 0.02 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.91: HG2 PRO 112 + QG2 VAL 88 OK 91 100 93 99 2.9-5.3 1.8/3778=52, 3789/2.1=50, ~3777=42, 3788=35...(12) Violated in 20 structures by 0.52 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.31: HA CYS 69 + QG2 VAL 88 OK 31 92 35 96 4.0-5.8 3.0/2561=55, 3.0/2557=53, 3.6/992=42, 2554=38...(8) HD2 ARG 66 - QG2 VAL 88 far 10 96 10 - 3.6-6.3 HB2 PHE 92 - QG2 VAL 88 far 5 100 5 - 3.2-6.2 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 7.5-10.5 Violated in 20 structures by 1.07 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.94: HA GLU 85 + QG2 VAL 88 OK 94 100 98 96 1.8-4.1 3032/2.1=66, 3045/1121=46, 3.0/1089=40, ~1084=33...(9) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.4-7.0 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.5-8.5 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 8.6-11.5 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.0-11.5 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 9.5-10.7 Violated in 6 structures by 0.07 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.42: H GLY 128 + HB2 PRO 126 OK 42 89 98 49 2.2-4.3 6.5=31, 3704/1.8=14, 2.5/586=9, ~1066=5 H ARG 70 - HB VAL 88 far 0 96 0 - 5.8-8.3 H GLY 121 - HB2 PRO 126 far 0 80 0 - 7.7-14.6 H VAL 104 - HB2 PRO 126 far 0 80 0 - 8.0-17.6 H ALA 115 - HB VAL 88 far 0 100 0 - 8.6-11.0 Violated in 2 structures by 0.07 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.7-2.6 88=91, 2.2/95=67, 294/3.2=57, 293/3.2=57...(15) H LEU 86 - HA VAL 88 far 0 100 0 - 6.0-6.9 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.1-3.0 95=96, 2.2/88=85, 316/3.2=65, 2762/3.2=55...(18) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.5-9.2 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.6-10.4 H GLU 67 - HA VAL 88 far 0 87 0 - 6.9-8.1 H TRP 72 - HA VAL 88 far 0 73 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 3.1-3.9 1159/3.2=78, 85/88=65, 413/3158=56, 1153/3140=47...(12) Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 3.0-4.0 1169/3.2=70, 413/3155=63, 1165/3.0=60, 1171/3140=46...(11) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 2.1-4.0 4.4=96, 3166/2.1=83, 3163/2.1=74, 365/4.0=57...(13) H LEU 68 - HB VAL 88 far 0 90 0 - 6.2-9.8 H ALA 116 - HB VAL 88 far 0 76 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.1-2.7 4.0=94, 3161/2.1=82, 2768/2.1=73, 401/1130=46...(19) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 2.0-2.9 1121=92, 2768/2.1=55, 3.0/676=55, 3160/2.1=52...(21) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.7-4.4 944=97, 945/2.1=74, 3.0/2429=73, 941/2425=63...(11) Violated in 1 structures by 0.01 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.7-4.1 4.3=93, 3166/2.1=77, 3.6/676=70, 3159/2.1=67...(16) H LEU 68 - QG2 VAL 88 far 11 73 15 - 4.8-6.9 H SER 79 - QG2 VAL 88 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 1.8-4.3 316=96, 2.2/294=70, 2.2/3165=66, 2762/2.1=59...(23) H GLU 67 + QG2 VAL 88 OK 33 97 35 98 4.3-5.8 3.6/2429=61, 952/2425=56, 209/944=55, 4.2/3144=49...(7) HZ2 TRP 72 - QG2 VAL 88 far 2 95 3 - 4.7-8.4 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 5.1-7.4 Violated in 1 structures by 0.01 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.78: QD PHE 47 + QG2 VAL 88 OK 78 87 90 100 3.5-5.9 2.2/316=75, 2761/2.1=59, 3.8/294=52, ~2762=42...(11) Violated in 7 structures by 0.14 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 2.3-3.5 4.3=73, 3163/2.1=60, 3159/2.1=59, 365/2768=48...(17) H LEU 68 - QG1 VAL 88 far 2 90 3 - 4.6-7.6 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.5-7.4 H SER 79 - QG1 VAL 77 far 0 95 0 - 6.9-7.5 H SER 79 - QG1 VAL 88 far 0 96 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.2-3.8 3.9=83, 3161/2.1=76, 3160/2.1=63, 401/4.3=35...(21) Violated in 10 structures by 0.02 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.92: HB2 PHE 92 + HA LEU 89 OK 92 100 100 93 2.4-3.3 3185/856=48, 2.4/3192=46, 473/3.0=41, 3238/3177=26...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 5.9-8.4 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 8.1-11.6 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 21 51 88 47 1.8-4.9 3067/1781=45, 2573/2582=3 QD1 LEU 87 -?HB3 LEU 73 poor 10 51 40 50 3.9-5.8 3133/1781=42, 3095/191=13 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.7-7.9 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.9-8.0 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 -?HB3 LEU 73 far 3 45 8 - 4.1-7.2 HG2 ARG 70 -?HB3 LEU 73 far 1 51 3 - 4.5-9.1 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.4-8.2 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.6-8.1 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.5-7.8 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 far 5 96 5 - 4.7-6.7 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.5-7.5 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.6-9.9 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 7.3-9.8 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 9.1-10.9 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.7-8.8 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.4-8.7 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.3-2.7 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.9-8.8 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.5-10.0 QB GLN 107 - HG LEU 89 far 0 81 0 - 9.0-11.4 HB VAL 119 - HG LEU 89 far 0 99 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HA LEU 89 OK 98 100 100 98 3.1-4.1 1133/3.0=56, 147/3192=51, 2262/6.0=42, 3238/3168=41...(10) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.4-8.2 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 7.9-10.0 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 5.4-8.0 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.7-9.9 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.4 3.1=94, 3.0/749=37, 3183/2.1=27, 4.0/688=25...(14) HG3 PRO 109 - QD1 LEU 89 poor 11 96 28 41 3.2-6.0 6.0/3713=11, 6.0/3715=11, 1262/3194=10, 5.0/1258=9 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 5.5-7.6 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 5.7-8.8 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.2-8.7 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 6.7-8.7 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.1-3.1 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.3-7.7 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 4.5-9.5 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.2-8.3 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 7.4-9.5 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.6-10.4 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 poor 7 81 25 32 2.1-6.7 2.1/3270=12, 3266=5, ~396=4, 3278/3.7=3...(9) Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.4-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.4-6.6 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 6.1-7.8 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 6.1-8.5 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.2-11.4 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.6-12.0 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 7.0-8.6 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.0-9.8 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 10 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 99 2.3-3.2 3.1=78, 3.0/764=43, 1.8/1942=37, 1941/2.1=30...(12) HG3 PRO 109 + QD2 LEU 89 OK 25 96 78 33 2.4-4.4 1682/1680=16, 3698/1287=10, 1262/3199=8, 3179/2.1=4 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.9-8.7 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 6.3-8.1 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 6.7-8.1 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.7-8.7 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 7.8-9.0 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 89 + QD2 LEU 89 OK 97 100 100 97 2.2-3.2 3.1=86, 2.9/856=49, 1131/3198=22, ~859=19...(7) HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 6.3-7.5 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.6-8.2 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.5-8.9 Violated in 3 structures by 0.03 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 99 2.8-4.2 2.4/3200=70, 3168/856=65, 3234=42, 473/4.8=34...(10) HB2 CYS 49 - QD2 LEU 45 poor 14 83 45 36 3.8-7.4 2002/6.3=21, 7.1/748=19 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.1-10.0 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 3.4-4.5 1145=83, 1144/3.0=78, 1146/3.0=73, 412/3187=58...(9) H GLY 94 - HG LEU 89 far 15 98 15 - 5.4-8.2 H ALA 117 - HG LEU 89 far 0 99 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 4.3-4.6 5.2=95, 3196/2.1=94, 1131/3.0=92, 404/1145=77...(13) H ALA 116 - HG LEU 89 far 0 100 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.3-2.7 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-2.7 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 74 75 100 99 3.1-4.5 385=95, 356/3.6=35, 360/381=28, 3037/362=16...(7) H GLU 85 - HA LEU 89 far 0 96 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.6-7.6 H LEU 89 - HA GLN 82 far 0 83 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 2.8-4.0 2.4/3168=90, 147/3177=62, 3200/856=57, ~473=42...(8) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.0-8.1 H LEU 96 - HA LEU 89 far 0 68 0 - 8.1-9.1 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.8-4.0 3737=88, 2.9/3194=55, ~3199=32, 3.8/3753=29...(8) Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.7-4.2 1264=81, 2.9/3193=67, 3199/2.1=66, 3.5/3713=46...(9) H GLN 107 - QD1 LEU 89 far 0 99 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.69: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.1-4.0 4.5=100 H LEU 93 + QD1 LEU 89 OK 25 60 58 71 3.5-6.3 1175/3.1=35, 3197/2.1=35, 1863/8.8=12, 4.0/396=9...(7) H LEU 62 - QD1 LEU 89 far 0 92 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.9-4.2 3.0/859=71, 1131/3.1=70, 4.8=65, 3198/2.1=58...(14) H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.4-7.9 H GLN 101 - QD1 LEU 89 far 0 96 0 - 9.4-12.4 Violated in 11 structures by 0.02 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.2 686/2.1=83, 690=82, 2.9/764=73, 688/2.1=72...(15) H LEU 93 + QD2 LEU 89 OK 68 83 100 83 2.4-4.3 4.5/3200=36, 1175/3.1=33, 444/3185=32, 3195/2.1=15...(9) H LEU 62 - QD2 LEU 89 far 0 99 0 - 7.5-9.1 H GLN 64 - QD2 LEU 89 far 0 92 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.8-4.1 3.0/856=77, 1131/3184=66, 3196/2.1=65, 4.8=55...(17) H ALA 116 + QD2 LEU 89 OK 33 100 35 94 4.3-5.6 979=65, 982/1680=48, 565/1287=46, 965/3200=18...(6) H GLN 101 - QD2 LEU 89 far 0 96 0 - 8.9-10.2 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.0-12.9 H GLN 59 - QD2 LEU 89 far 0 85 0 - 9.0-10.5 Violated in 1 structures by 0.01 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 2.3-3.3 1264/2.1=91, 566/1287=49, ~3737=49, ~3193=47...(11) H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 89 OK 95 97 100 97 2.2-3.7 2.4/3185=58, 1687/1680=46, 3192/856=33, 108/3744=31...(14) H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.3-8.1 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.0-9.5 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.2-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.84: HA LEU 87 + QB GLU 90 OK 84 100 100 84 2.3-3.4 407/1143=78, 838/5.4=18, 346/8.3=11 HA ALA 95 - QB GLU 90 far 0 100 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.72: QE PHE 47 + QB GLU 90 OK 72 81 100 89 4.3-5.4 98/4.0=49, 425/1164=32, 314/5.4=22, 316/7.8=20...(8) HH2 TRP 72 - QB GLU 90 far 2 99 3 - 5.5-8.7 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.8-10.0 Violated in 7 structures by 0.09 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.98: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.5 3.3=100 H GLY 94 + QB GLU 90 OK 44 90 70 69 4.6-5.3 3208/2.5=30, 430/1164=30, 1861/5.5=21, 437/8.2=12...(6) Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.8-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.95: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 3.0=100 H GLY 94 + HA GLU 90 OK 65 97 100 67 3.3-4.2 1176/3277=26, 1861/5.3=22, 3206/2.5=18, 430/6.9=16...(7) Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 7.6-9.1 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.8-11.8 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 2 100 3 - 5.0-7.8 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 5 99 5 - 4.5-7.3 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 2.8-5.2 2.1/3214=87, 3215/1.8=67, ~3216=66, 3219/4.0=60...(13) QD1 LEU 87 + HG2 GLN 91 OK 24 85 63 45 4.6-6.9 3218/2.5=24, 1154/4.9=14, 3215/1.8=14 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.4-9.2 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.5-9.0 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.9-3.3 3216/1.8=79, 3217/2.5=54, 2.1/3213=49, 779/776=44...(13) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 6.6-10.5 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.9-4.0 2.1/3216=87, ~3214=62, 3213/1.8=61, 3219/4.0=56...(14) QD1 LEU 87 + HG3 GLN 91 OK 21 95 40 55 4.4-7.0 3218/2.5=23, 292/295=19, 1154/1155=16, 3213/1.8=14 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.6-8.8 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 8.1-10.5 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HG3 GLN 91 OK 99 100 100 99 1.8-2.4 3214/1.8=72, 3217/2.5=50, 2.1/3215=49, 1153/1155=38...(13) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.3-12.1 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.8-3.3 3216/2.5=85, 3214/2.5=84, 1153/3.4=67, 1171/4.0=62...(16) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 6.3-9.8 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.9-4.2 3219/2.5=76, 2.1/3217=73, 2401/4.0=64, 3215/2.5=60...(17) QD1 LEU 87 + QB GLN 91 OK 61 85 98 73 3.1-5.1 3.9/838=22, 1154/3.4=20, 1132/8.3=19, 292/288=17...(7) QD2 LEU 89 + QB GLN 91 OK 20 81 28 90 5.6-6.5 3200/6.0=32, 3185/6.2=27, 1154/3.4=25, 856/7.3=24...(11) QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-8.5 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.87: QD1 LEU 65 + HA GLN 91 OK 87 100 88 100 4.1-5.7 2401/3.6=64, 2394/5.4=48, ~3217=42, 3215/4.0=42...(15) QD1 LEU 87 - HA GLN 91 far 0 85 0 - 5.6-7.5 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.2-7.4 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 8.9-10.8 Violated in 19 structures by 0.54 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.74: HA3 GLY 94 + HA GLN 91 OK 74 100 98 76 3.3-4.2 3.0/1861=47, 3.6/1860=37, 5.9/1863=22, 8.6/427=5 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.4-6.9 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.2-9.3 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.4-10.5 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.4-10.9 Violated in 1 structures by 0.07 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 8 assignments used, quality = 0.00: HA3 GLY 94 + HG2 GLN 91 poor 18 73 25 - 5.7-7.3 HA LEU 62 + HG2 GLN 91 far 0 100 0 - 6.4-8.8 HA LEU 45 + HG2 GLN 91 far 0 87 0 - 6.6-9.0 HA2 GLY 94 + HG2 GLN 91 far 0 99 0 - 7.0-8.8 HA ARG 66 + HG2 GLN 91 far 0 85 0 - 7.5-9.3 HA LEU 93 + HG2 GLN 91 far 0 60 0 - 7.9-9.4 HA LEU 84 + HG2 GLN 91 far 0 87 0 - 7.9-10.0 HD3 PRO 112 + HG2 GLN 91 far 0 71 0 - 9.8-11.3 Violated in 17 structures by 0.20 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.5-4.1 2308/3.7=74, 2261/2394=74, 2317/3.0=72, 3238/3.0=69...(13) Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 2.8-3.9 2.1/2394=92, 1171/3.0=61, 281/3240=58, 2402/3.7=56...(21) Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.8-2.8 2394=100, 2.1/3229=45, 2401/3.0=42, 2395/3.7=41...(24) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.2-6.6 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 6.9-9.1 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 6.9-7.8 QG2 ILE 100 + HA PHE 92 far 0 60 0 - 7.4-9.8 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 8.3-10.4 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 9.2-11.2 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 10.0-11.5 Violated in 20 structures by 2.51 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.6-3.5 1716=62, 1712/2394=56, 2.9/3241=49, 278/3240=46...(18) QG ARG 48 - HA PHE 92 far 0 92 0 - 7.2-9.5 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.9-9.9 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.8-2.6 2395/2.4=80, 2394/3.0=75, 2401/4.0=49, ~2402=44...(20) QD2 LEU 89 + HB3 PHE 92 OK 45 76 68 88 4.0-5.6 3200/2.4=52, 3185/1.8=51, 3744/685=21, 3197/4.4=15...(7) QD1 LEU 87 - HB3 PHE 47 poor 12 47 25 - 4.0-6.8 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.1-8.7 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 6.6-8.9 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 7.0-7.7 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 3.0-3.9 2395/2.4=82, 2394/3.0=77, 2401/429=53, 3233/1.8=52...(17) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 99 2.8-4.2 3185=79, 3200/2.4=63, 856/3168=60, 4.8/473=34...(11) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.2-8.8 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 9 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 4.5-5.6 3232/3.0=73, ~3241=46, 1726/4.4=45, 1728/4.0=44...(12) QB ALA 43 + HB3 PHE 47 OK 45 47 100 97 3.9-5.2 2504/2508=75, 4.5/1809=47, 1627/6.3=39, 1653/662=33...(7) HG LEU 45 - HB3 PHE 47 far 4 36 10 - 6.1-8.4 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.3-8.3 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.5-9.5 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.7-10.4 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.1-11.9 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 2 out of 7 assignments used, quality = 0.98: HB2 LEU 65 + HB3 PHE 92 OK 97 99 98 100 3.8-5.4 3.1/3233=54, ~2395=53, ~2402=48, ~2394=46...(13) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 4.0-4.8 677/675=79, 3.3/662=69, 6.3=49, 6.3/743=38...(8) HB2 LEU 93 - HB3 PHE 92 far 7 97 8 - 5.5-7.4 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 6.0-8.5 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 9.2-10.7 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.6-10.6 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.7-2.2 2308/2.4=89, 3238/1.8=81, 3228/3.0=65, 166/4.4=61...(19) HB3 ARG 44 + HB3 PHE 47 OK 41 48 98 87 3.4-5.7 3.0/1809=53, ~1810=51, 7.9/662=23, 5.8/3235=14...(7) QD1 LEU 73 - HB3 PHE 47 far 2 65 3 - 5.3-9.4 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.8-9.7 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 2.1-2.9 2308/2.4=88, 3228/3.0=64, 166/4.4=60, 1173/444=57...(18) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.1-3.1 3.7=100 H LEU 96 - HA PHE 92 far 2 87 3 - 4.5-5.5 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.0-6.5 H PHE 50 - HA PHE 92 far 0 78 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 50 + HA PHE 92 OK 98 99 100 99 3.2-4.0 284/2394=70, 2.2/84=67, 281/3229=58, 278/3232=57 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.5-4.0 2.9/3232=77, 439/3.6=64, 426/3.0=60, 449=54...(15) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 6.8-8.9 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 9.4-11.9 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 0 90 0 - 5.9-6.8 H GLN 64 - HA PHE 92 far 0 99 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.7 2.4=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.3-7.2 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.82: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.0=100 H ALA 95 + HB3 PHE 92 OK 54 68 80 99 5.5-6.0 3241/3.0=55, 439/4.4=55, ~1716=48, ~3232=45...(13) HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.9-10.1 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 8.0-10.7 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.6-4.1 4.4=100 H LEU 62 + HB3 PHE 92 OK 49 71 75 92 4.7-5.8 186/2.4=49, ~1852=36, 187/4.4=33, 4.4/3237=31...(7) H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.6-8.1 H GLN 64 - HB3 PHE 47 far 0 54 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.9 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.4 2.4=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.3-7.0 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.2-2.9 4.4=100 H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.0-7.2 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-2.5 4.0=99, 129/2.4=58, 419/444=49, 413/1158=46...(14) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 poor 11 71 50 32 2.3-6.1 396/1.8=10, 3195/4.0=6, ~3270=5, 3263/3.0=4...(8) Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-3.2 3.1=100 QB ALA 115 + QD1 LEU 93 OK 70 78 100 89 1.7-3.0 3253/2.1=30, 3742/3279=27, 2.9/3299=27, ~3278=20...(15) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 4.8-8.0 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 69 78 100 88 1.8-3.4 2.1/3278=30, 3252/2.1=25, 1679/3318=23, 1688/3290=20...(13) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.9-8.5 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.2 3.1=100 QD1 LEU 118 - HB3 LEU 93 far 2 98 3 - 4.0-7.5 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 4.9-7.3 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 5.2-9.0 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.2-7.9 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 5.8-7.8 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 5.9-9.6 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 6.2-8.5 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.8-11.3 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.2-12.2 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 2 68 3 - 4.2-7.9 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.3-9.5 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 8.2-12.2 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 7.0-10.0 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.1-4.5 3318/3.1=93, 3332/2.9=92, 3265/3.0=72, 768/3281=55...(14) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.5-4.3 2.1/3332=98, 2.1/3330=84, 3311/3274=54, ~768=46...(13) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.8-2.6 3332=100, 3318/881=63, 2.1/3330=54, 2.1/3260=44...(17) Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 6.1-9.3 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 poor 9 87 35 30 2.8-6.1 396/3.0=7, ~3270=7, 3251/3.0=5, 3195/5.2=5...(9) HG LEU 73 - QG PRO 75 far 0 96 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.8-10.3 Violated in 20 structures by 3.26 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.5-4.2 3318/2.1=99, 3332/389=72, 3258/3.0=59, 768/3285=51...(11) ?HB3 LEU 73 - QG PRO 75 far 4 71 5 - 5.4-8.9 Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.93: HG3 PRO 109 + QD2 LEU 93 OK 93 100 98 95 2.8-4.3 3270/2.1=59, 2.3/3276=57, ~3275=36, 3887/3278=20...(9) HG LEU 89 - QD2 LEU 93 poor 10 83 30 38 2.1-6.7 3270/2.1=17, ~396=5, 1682/3253=5, 3.7/3278=5...(9) HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.7-11.2 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.7-8.9 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.7-10.5 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 7.3-11.5 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.9-10.7 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.2-12.7 Violated in 12 structures by 0.12 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 PRO 112 - QD2 LEU 93 far 14 78 18 - 3.7-7.6 HB3 GLN 101 - QD2 LEU 93 far 8 83 10 - 3.8-7.5 HG LEU 118 - QD2 LEU 93 far 5 100 5 - 3.9-6.2 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.3-9.6 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.5-9.3 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.3-10.5 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.0-11.1 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 4.9-6.1 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.8-9.5 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.5-10.6 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.0-11.1 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.0-10.7 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 8.8-12.5 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.58: HG2 GLN 101 + QD2 LEU 93 OK 58 100 70 83 3.0-6.8 3503/3318=54, 1174/3292=22, 3.4/3291=20, 1183/3289=16...(7) QG GLN 105 - QD2 LEU 93 far 9 68 13 - 3.7-8.0 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.0-8.7 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.8-9.3 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 8.3-12.8 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 8.8-12.1 Violated in 15 structures by 0.72 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.95: HG3 PRO 109 + QD1 LEU 93 OK 93 100 100 93 2.2-3.9 3266/2.1=54, 2.3/3275=50, ~3276=30, 3681=24...(9) HG LEU 89 + QD1 LEU 93 OK 26 83 90 35 2.0-4.9 5.5/1148=18, 3266/2.1=6, ~396=4, 1682/3252=4...(8) HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 5.8-8.5 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 6.7-9.9 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.5-11.0 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 8.2-10.7 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 8.6-12.7 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.8-11.8 Violated in 2 structures by 0.03 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.94: HB2 LEU 93 + QD1 LEU 93 OK 94 95 100 99 2.1-3.2 3.1=93, 2.9/877=36, 4.0/766=27, 1176/1179=24...(10) HB VAL 104 - QD1 LEU 93 far 6 78 8 - 3.4-5.1 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 4.3-7.7 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 4.9-6.3 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 6.4-9.3 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.2-10.4 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.4-10.1 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.9-10.8 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 9.6-14.4 Violated in 2 structures by 0.01 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 8 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.3-5.8 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.1-9.0 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.2-9.9 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 8.3-11.9 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 8.6-11.6 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 9.4-13.6 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 101 + QD1 LEU 93 far 5 100 5 - 4.1-6.9 QG GLN 105 + QD1 LEU 93 far 3 68 5 - 4.0-7.9 HB2 PRO 58 + QD1 LEU 93 far 0 85 0 - 5.3-8.8 HG2 GLU 114 + QD1 LEU 93 far 0 90 0 - 5.7-8.5 HG2 GLU 85 + QD1 LEU 93 far 0 90 0 - 9.2-11.5 HB2 PRO 98 + QD1 LEU 93 far 0 71 0 - 9.5-12.1 Violated in 20 structures by 1.18 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 95 + HA LEU 93 OK 95 100 95 100 4.6-5.1 1725/3.6=59, 1726/3.0=52, 1716/5.4=41, 3311/3260=39...(18) QG ARG 48 - HA LEU 93 far 0 100 0 - 9.2-11.9 Violated in 20 structures by 0.64 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.84: HD3 PRO 109 + QD1 LEU 93 OK 84 87 100 96 2.8-4.7 3276/2.1=68, 2.3/3270=64, ~3266=42, 3670=20...(9) Violated in 12 structures by 0.14 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.60: HD3 PRO 109 + QD2 LEU 93 OK 60 71 88 97 3.8-5.4 3275/2.1=72, 2.3/3266=71, ~3270=40, ~3681=17...(7) Violated in 16 structures by 0.33 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.54: HA GLU 90 + HB2 LEU 93 OK 54 89 100 61 3.4-5.3 ~1148=43, 3208/1176=26, 6.1/396=8 HA PHE 92 - HB2 LEU 93 far 11 63 18 - 5.5-6.6 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 8.3-11.3 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.6-10.6 Violated in 2 structures by 0.01 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 2 out of 9 assignments used, quality = 0.64: HA ALA 115 + QD2 LEU 93 OK 53 76 83 85 3.6-5.1 2.1/3253=35, 3887/3266=30, ~3299=25, 2.9/3293=22...(9) HA PRO 112 + QD2 LEU 93 OK 23 83 33 85 2.8-6.4 3279/2.1=60, 111/3290=41, 3742/3253=15, 3804/3293=14...(6) HA LEU 89 - QD2 LEU 93 poor 8 73 28 41 2.4-6.2 1386/7.1=14, 2935/7.5=12, 3192/6.9=11, 3.7/3266=5...(6) HA GLN 105 - QD2 LEU 93 far 7 93 8 - 3.9-7.9 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.8-7.6 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.9-10.1 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.7-11.4 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.7-10.7 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.7-16.8 Violated in 8 structures by 0.19 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 8 assignments used, quality = 0.57: HA PRO 112 + QD1 LEU 93 OK 57 99 78 75 2.8-6.0 3804/3299=29, 108/3296=18, 3742/3252=18, 3278/2.1=17...(10) HA GLN 105 - QD1 LEU 93 far 15 100 15 - 4.1-7.6 HA PHE 92 - QD1 LEU 93 far 4 83 5 - 4.6-6.7 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.8-7.3 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.0-8.0 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 7.1-9.6 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 8.2-11.2 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.4-11.3 Violated in 16 structures by 0.61 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.9-3.8 1176=89, 1178/1.8=88, 1179/3.1=65, 422/4.0=63...(20) H GLU 90 - HB2 LEU 93 far 5 68 8 - 4.8-7.2 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.6 4.0=98, 765/1.8=85, 767/3.1=67, 766/3.1=65...(20) H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.5 765=98, 3281/1.8=68, 767/3.1=61, 3285/3.0=60...(19) H LEU 62 - HB3 LEU 93 far 0 78 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.6-4.3 1178=97, 1176/1.8=91, 422/765=66, 1179/3.1=62...(18) H ALA 117 - HB3 LEU 93 far 0 81 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 1.9-4.8 3296/2.1=66, ~164=65, 4.5/3285=57, ~3290=52...(14) H LEU 96 - HG LEU 93 far 12 100 13 - 4.8-7.0 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 9.3-12.9 Violated in 7 structures by 0.03 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.3-4.3 767/2.1=73, 766/2.1=70, 765/3.0=57, 3.0/389=55...(18) H LEU 62 - HG LEU 93 far 0 78 0 - 8.7-12.2 Violated in 9 structures by 0.16 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.85: H GLY 94 + HG LEU 93 OK 73 73 100 100 2.6-5.4 3.6/389=70, 1179/2.1=67, 1176/3.0=65, 438/2718=64...(17) H VAL 77 + QG PRO 75 OK 44 90 53 93 5.3-5.9 294/4.8=56, 1017/5.8=38, 6.8=33, 1015/7.4=22...(7) Violated in 8 structures by 0.03 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 102 + QD1 LEU 93 far 0 57 0 - 6.7-9.8 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 6.7-8.6 HA GLU 85 + QD1 LEU 93 far 0 60 0 - 6.7-8.8 HD2 PRO 58 + QD1 LEU 93 far 0 97 0 - 7.3-11.1 HA TYR 52 + QD1 LEU 93 far 0 100 0 - 8.2-10.7 HA ALA 63 + QD1 LEU 93 far 0 100 0 - 9.9-13.0 Violated in 20 structures by 2.06 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.23: HA LEU 96 + QD2 LEU 93 OK 23 83 33 85 4.7-6.8 3.8/3318=74, 3.0/3289=31, 5.8/3291=14 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 5.5-10.1 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 6.9-9.9 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.9-8.9 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 7.6-9.1 Violated in 20 structures by 1.17 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.9-4.7 2.2/3290=58, 148/3318=56, 3284/2.1=53, 3296/2.1=49...(12) H LEU 96 + QD2 LEU 93 OK 69 100 73 95 3.7-5.4 1188/3318=60, 3.0/3288=49, 1183/3269=37, 1864/881=25...(10) HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 7.9-10.7 Violated in 1 structures by 0.01 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 1.9-4.8 165/3318=72, 164=60, 112/3.9=56, 2.2/3289=48...(12) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.0-9.0 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 8.9-12.5 Violated in 1 structures by 0.03 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 101 + QD2 LEU 93 OK 91 92 100 99 1.8-5.6 3.4/3269=83, 1201/3318=68, 455/3.9=51, 1199/3.1=50...(9) H ALA 95 + QD2 LEU 93 OK 78 78 100 100 4.6-5.4 439/3294=66, 431/3292=63, 1113/3318=50, 5.8/3288=47...(13) H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.6-10.3 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 7.8-10.6 H GLY 57 - QD2 LEU 93 far 0 83 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 3.7-4.8 1179/2.1=86, 1180=85, 1176/3.1=81, 3.6/881=81...(20) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.1-8.2 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.3-11.3 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.4-11.2 Violated in 3 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.90: H ALA 115 + QD2 LEU 93 OK 73 97 78 98 3.9-6.2 3299/2.1=66, 2.9/3278=51, 3698/3266=45, 2.9/3253=39...(9) H VAL 104 + QD2 LEU 93 OK 63 99 75 86 4.3-7.7 725/3318=64, 637/3295=59 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.9-10.0 H GLY 128 - QD2 LEU 93 far 0 87 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-4.3 767=85, 766/2.1=81, 2718/2.1=78, 3.0/881=74...(19) H LEU 62 - QD2 LEU 93 far 0 93 0 - 6.9-10.5 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.7-12.8 Violated in 4 structures by 0.02 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.70: H GLN 105 + QD2 LEU 93 OK 70 98 75 95 4.1-7.9 1220/3318=65, 3301/2.1=56, 6.6/1231=30, 637/3293=29 H GLU 60 - QD2 LEU 93 far 0 97 0 - 9.4-12.7 Violated in 15 structures by 0.73 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 1.9-4.3 3284/2.1=78, ~164=71, 440/766=66, ~3290=58...(15) H LEU 96 - QD1 LEU 93 far 17 100 18 - 4.4-6.5 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.75: HE21 GLN 105 + QD1 LEU 93 OK 75 99 75 100 3.9-8.6 1224=88, 1342/2.1=86, 1.7/1230=81, ~1231=63 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.9-11.0 Violated in 5 structures by 0.48 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.9-4.8 1179=88, 1176/3271=80, 1178/3.1=74, 3292/2.1=73...(17) H ALA 117 - QD1 LEU 93 far 0 81 0 - 6.1-8.0 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.8-11.8 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.3-12.1 Violated in 7 structures by 0.03 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.94: H ALA 115 + QD1 LEU 93 OK 94 100 95 99 3.7-5.9 3804/3279=67, 3293/2.1=43, 2.9/3252=40, ~3278=37...(11) H VAL 104 - QD1 LEU 93 far 16 90 18 - 4.7-7.1 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.6-10.8 Violated in 4 structures by 0.08 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-4.2 766=96, 767/2.1=87, 2718/2.1=81, 765/3.1=68...(19) H LEU 62 - QD1 LEU 93 far 0 93 0 - 7.4-10.5 Violated in 1 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.29: H GLN 105 + QD1 LEU 93 OK 29 71 48 85 4.3-7.7 3295/2.1=66, 6.6/3297=33, 6.6/1230=32 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.9-13.0 Violated in 18 structures by 0.98 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.72: HE22 GLN 101 + HA3 GLY 94 OK 72 99 75 97 3.5-6.4 433/3.0=52, 456/1.8=39, ~3307=27, ~1174=27...(12) HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 6.3-12.9 Violated in 15 structures by 0.69 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.93: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.2 3.6=100 HE21 GLN 101 - HA3 GLY 94 far 10 99 10 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA3 GLY 94 OK 99 99 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.8-5.1 422/3.0=91, 439/3.6=68, 5.9=59, 1726/4.4=53...(15) Violated in 4 structures by 0.02 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.89: HE22 GLN 101 + HA2 GLY 94 OK 89 99 93 98 1.9-5.3 433/3.0=54, 456=38, 1.7/3307=38, 1206/3340=36...(11) HE22 GLN 105 - HA2 GLY 94 far 4 71 5 - 5.3-11.3 Violated in 5 structures by 0.25 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.97: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.1-3.5 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 62 99 65 96 2.8-5.6 1.7/3306=53, ~3302=41, ~433=30, 1198/3340=30...(13) Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + HA2 GLY 94 OK 93 93 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 4.9-5.3 422/3.0=90, 439/3.6=67, 5.9=57, 1726/4.4=52...(14) Violated in 19 structures by 0.29 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.82: HG LEU 96 + QB ALA 95 OK 65 99 68 98 4.0-6.1 2.1/3311=55, 1185/3.6=53, 3330/3274=34, 793/1727=30...(13) QB ALA 61 + QB ALA 95 OK 48 65 90 82 4.0-4.6 1667/1723=30, 1665/246=27, 1598/1712=26, 1597/1711=22...(8) HG2 GLN 91 - QB ALA 95 far 3 63 5 - 3.8-5.6 QB ARG 66 - QB ALA 95 far 0 100 0 - 9.2-9.9 Violated in 19 structures by 0.27 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 3.2-4.6 252/246=66, 1189/3.6=60, 1112/1111=55, 1749/1713=54...(20) Violated in 9 structures by 0.07 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.7-2.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 2.9-4.9 1.8/3599=95, 4090/1.8=82, ~4096=69, 4092/3.2=64...(41) HB2 GLN 101 + HB3 LEU 96 OK 91 98 93 100 1.8-4.7 2.9/3599=83, 3506/3.2=60, 3.0/3335=54, ~4096=54...(34) HB3 PRO 97 - HB3 LEU 96 far 12 95 13 - 5.1-6.0 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.1-7.6 HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 96 100 100 96 2.2-2.5 3.2=73, 1743/2.1=29, 3.8/1188=25, ~931=17...(18) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 1.8-3.5 1609=84, 3465/2.1=46, 2.1/3463=26, 1610/3951=22...(30) QD1 LEU 93 - QD1 LEU 96 poor 19 85 23 - 1.9-4.3 QD2 LEU 118 - QD1 LEU 96 poor 15 100 30 51 3.0-6.2 3938/3590=13, 4.9/1314=13, 6.3/3319=9, 1681/1679=9...(7) QD1 LEU 118 - QD1 LEU 96 far 2 90 3 - 3.6-5.2 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 93 + QD1 LEU 96 OK 96 100 100 96 1.7-3.9 881/3332=39, 2.1/3265=29, 3269/3503=24, 164/165=24...(16) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 5.5-7.7 Violated in 1 structures by 0.04 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.6-3.3 3951=99, 3949/2.1=67, 3952/2.1=63, 2.1/1754=58...(16) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 7.3-9.5 Violated in 1 structures by 0.01 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 3.0-3.9 1679=79, 1687/148=54, 1688/165=54, 3253/3318=29...(11) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 2.5-4.8 3.1/3318=77, 2.9/3332=75, 1.8/3258=55, 3.0/3265=52...(13) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 5.7-7.5 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.0-2.4 3.2=100 HG12 ILE 100 + QD1 LEU 96 OK 48 63 78 100 2.7-5.0 3.2/1609=61, 2.9/3463=40, ~3472=39, 1.8/3470=32...(26) HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.9-7.8 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.1-7.7 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 7.7-9.0 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.0-7.3 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.1-6.3 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.8-7.9 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 7 assignments used, quality = 0.64: HB2 GLN 101 + QD1 LEU 96 OK 37 98 38 100 3.5-5.4 3.0/3331=57, 3506=51, 2.9/3503=49, 1.8/3513=48...(37) HB3 PRO 58 + QD1 LEU 96 OK 25 65 45 85 4.0-5.8 1747/2.1=36, 2139/3951=28, 2140/1754=27, 232/239=21...(8) HG3 GLN 101 + QD1 LEU 96 OK 25 100 25 100 4.2-5.1 1.8/3503=62, 4092=54, 4089/3331=47, 4090/3.2=43...(42) QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.4-7.3 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.6-7.2 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.3-15.1 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.4-14.1 Violated in 13 structures by 0.14 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.7-4.1 3503=92, 1.8/4092=65, 4096/3.2=64, 3596/3591=63...(42) HB2 PRO 58 + QD1 LEU 96 OK 20 71 30 96 4.2-6.1 156/165=41, 168/182=40, 2131/1754=37, 2133/3951=35...(9) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.4-6.2 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.7-10.3 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.5-4.1 3376=92, 3327/2.1=91, ~1751=71, 1.8/3415=65...(22) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.8-7.1 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.4-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 61 63 98 100 2.0-4.7 2.1/3472=78, 3.2/3465=65, 2.9/3464=45, 1.8/3471=36...(24) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 5.9-9.4 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.4-8.6 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.4-9.6 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.8-3.0 3414=89, 1.8/1751=82, 2.3/1748=59, 3.8/931=58...(23) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.0-8.7 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.3-10.0 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.97: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 46 83 55 100 1.8-5.9 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~1609=48...(18) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 64 73 88 100 1.9-5.5 1609/2.1=71, 3465/2.1=68, ~3463=46, ~3464=44...(20) QD1 LEU 93 + HG LEU 96 OK 21 97 23 96 3.9-7.0 ~3318=63, 3.9/3330=51, ~3265=44, ~3258=33...(8) QD2 LEU 118 - HG LEU 96 far 0 98 0 - 5.3-9.2 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.1-8.0 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.2-4.8 3332/2.1=88, 3260/2.1=60, ~768=36, ~3258=34...(13) HA2 GLY 94 - HG LEU 96 far 2 65 3 - 4.3-8.0 HA3 GLY 94 - HG LEU 96 far 0 100 0 - 5.4-8.8 HA LEU 62 - HG LEU 96 far 0 83 0 - 7.7-10.8 Violated in 6 structures by 0.10 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.2-3.4 3500=90, 3509/3.2=49, 2.9/1140=44, 656/3503=41...(36) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.8-2.6 3261=76, 881/3318=53, 3330/2.1=44, 3260/2.1=35...(17) HA3 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.8-7.0 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 1.5-3.7 4096/1.8=98, 3503/3.2=83, ~4090=73, 1183/3.8=65...(38) QG GLU 99 + HB3 LEU 96 OK 26 57 88 53 4.8-7.1 8.7/3335=20, 2230/3467=12, 6.9/428=9, 9.0/3412=8...(8) HB2 PRO 58 - HB3 LEU 96 far 0 71 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.6-3.2 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HB3 LEU 96 OK 96 98 98 100 2.3-3.8 3509/1.8=97, 3331/3.2=86, 3.9/3599=80, 3502/3.2=64...(32) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 2.0-4.4 4.8=100 HA2 GLY 94 - HB3 LEU 96 far 5 100 5 - 5.2-6.8 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.7-8.3 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 8.7-11.2 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.7-3.2 1.8/4090=72, 3503/3.2=72, 4096=70, 434/3509=68...(36) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.4-8.5 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.9-4.1 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HB2 LEU 96 OK 96 98 98 100 2.7-4.6 3509=97, 3331/3.2=80, 3335/1.8=71, 434/3337=61...(30) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.84: HA2 GLY 94 + HB2 LEU 96 OK 84 100 95 88 4.4-6.0 3306/1206=39, ~1181=33, 3.6/3364=26, 3307/1198=23...(7) HA3 GLY 94 - HB2 LEU 96 far 3 65 5 - 4.8-6.1 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.7-8.8 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 9.0-11.1 Violated in 15 structures by 0.19 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HA2 GLY 94 - HA LEU 96 far 0 97 0 - 6.4-6.8 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 8.1-10.4 HA LEU 62 - HA LEU 96 far 0 87 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.2-2.4 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.84: QB TYR 52 + HA LEU 96 OK 84 87 100 97 1.7-2.8 2060/931=58, 3382/3.8=57, 2061/3.8=51, 2059/4.6=49...(6) Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-4.5 3408=100, 3411/931=60, ~3412=29, 2.3/3345=29...(7) QG GLU 54 - HA LEU 96 far 14 83 18 - 4.8-8.0 HB VAL 119 - HA LEU 96 far 0 93 0 - 5.9-8.2 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 3 out of 5 assignments used, quality = 0.90: HG3 GLN 101 + HA LEU 96 OK 63 97 65 100 4.7-6.7 4090/3.0=66, ~3599=58, 4092/3.8=56, ~4096=53...(23) HB3 PRO 97 + HA LEU 96 OK 60 63 98 98 4.8-4.8 2.3/3408=89, 6.0=44, 7.2/931=26, ~3412=23...(9) HB2 GLN 101 + HA LEU 96 OK 32 99 33 100 3.8-6.8 4062/3.8=55, 3535/3367=47, 4060/3.8=45, ~3599=42...(24) HB3 PRO 58 - HA LEU 96 far 0 96 0 - 6.8-8.8 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.3-3.1 240=100, 2.2/252=89, 238/1753=66, 239/2.1=66...(18) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.3-3.9 1189=79, 1185/2.1=70, 1188/2.1=61, 3.0/931=59...(19) QD PHE 92 + QD2 LEU 96 OK 82 95 88 99 3.1-4.5 148/2.1=55, 2.2/167=53, 153=44, ~165=35...(14) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 7.2-8.6 Violated in 7 structures by 0.02 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 8.7-12.4 Violated in 20 structures by 7.47 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QD2 LEU 96 OK 97 100 98 100 2.3-3.6 167=100, 165/2.1=82, 163/3949=69, 2.2/183=68...(16) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.4-7.1 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.7-5.6 1201/2.1=76, 1202=74, 1198/3.2=73, 1194/3505=55...(31) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.8-5.3 1112=94, 1113/2.1=78, 2.9/3311=77, 445/1189=76...(15) H GLY 57 - QD2 LEU 96 far 0 97 0 - 6.0-7.5 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.3-8.6 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 6.9-9.0 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.89: H VAL 119 + QD2 LEU 96 OK 89 99 90 100 4.7-6.5 1315=98, 3969/3949=96, 1314/2.1=86, 3979/1753=83...(9) H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.4-9.3 Violated in 15 structures by 0.40 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.3-5.1 1140/2.1=92, 1141=91, 4.3/3465=80, 1136/3464=76...(24) H ALA 116 - QD2 LEU 96 far 0 92 0 - 6.2-7.4 H GLN 59 - QD2 LEU 96 far 0 100 0 - 6.5-7.4 H LEU 89 - QD2 LEU 96 far 0 89 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 3.6-4.4 148=86, 2.2/165=65, 153/2.1=49, 3.8/182=37...(20) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 3.3-4.0 1188=90, 1185/2.1=73, 1189/2.1=63, 1186/3.2=55...(21) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.6-9.5 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.7-3.6 165=96, 2.2/148=82, 167/2.1=77, 2.2/182=71...(19) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.2-8.1 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.9-3.9 1201=94, 1198/3.2=71, 1194/3503=70, 1.7/1209=67...(33) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 4.5-5.4 1113=80, 445/1188=79, 1112/2.1=75, 431/1181=61...(21) H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.4-7.4 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 7.4-8.5 H GLY 57 - QD1 LEU 96 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.1-4.8 2.9/3591=95, 725=83, 728/3589=73, 3.0/3590=62...(12) H ALA 115 - QD1 LEU 96 far 0 100 0 - 5.9-7.0 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.9-7.6 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.2-4.9 3.0/3332=93, 768=83, 767/3318=82, 440/148=70...(17) H LEU 62 - QD1 LEU 96 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.3-4.0 1140=99, 2.9/3331=84, 4.3/1609=73, 1141/2.1=67...(27) H ALA 116 - QD1 LEU 96 far 2 92 3 - 5.5-6.6 H GLN 59 - QD1 LEU 96 far 0 100 0 - 7.5-8.5 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.7-9.5 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.1-17.1 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.78: H GLN 105 + QD1 LEU 96 OK 78 98 80 100 4.9-6.1 1220=97, 1219/3591=90, 3295/3318=70, 637/725=70...(8) H GLU 60 - QD1 LEU 96 far 0 97 0 - 9.0-10.0 Violated in 18 structures by 0.56 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.98: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.9-4.5 1185=96, 1188/2.1=68, 1189/2.1=67, 1186/3.0=61...(10) QD PHE 92 + HG LEU 96 OK 64 100 65 99 3.5-6.3 148/2.1=68, 153/2.1=53, ~165=41, ~167=39...(10) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 9.0-13.6 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 9.8-11.2 Violated in 6 structures by 0.15 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 2.9-5.4 1201/2.1=78, 1198/3.0=77, 1202/2.1=70, ~1209=54...(22) H ALA 95 + HG LEU 96 OK 64 95 68 100 3.3-6.5 445/1185=84, 1113/2.1=80, 1112/2.1=76, ~3311=52...(9) H GLY 57 - HG LEU 96 far 0 97 0 - 8.3-10.5 H LEU 122 - HG LEU 96 far 0 87 0 - 8.3-10.7 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 9.1-10.9 Violated in 2 structures by 0.02 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-3.6 3.8=100 QD PHE 92 - HB3 LEU 96 far 5 95 5 - 4.7-7.0 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.3 3.8=100 QD PHE 92 - HB2 LEU 96 far 2 95 3 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.7-3.4 1198=93, 1.7/1206=73, 1194/3337=73, 1201/3.2=70...(24) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.8-4.4 445/3.8=85, 1113/3.2=75, 1112/3.2=71, 3.6/3340=68...(12) H GLY 57 - HB2 LEU 96 far 0 100 0 - 8.0-11.9 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.5-4.7 2.9/3509=90, 1140/3.2=80, 1141/3.2=70, 4109/3337=70...(17) H GLN 59 - HB2 LEU 96 far 0 90 0 - 8.9-12.1 H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 3.0=100 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.86: H GLN 101 + HA LEU 96 OK 86 89 98 100 4.4-5.2 468/3.0=68, 3365/3.0=67, 1140/3.8=65, 1141/3.8=57...(15) Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 + HA LEU 96 far 0 100 0 - 6.5-6.9 H ALA 61 + HA LEU 96 far 0 98 0 - 8.8-9.8 H ARG 123 + HA LEU 96 far 0 73 0 - 9.1-11.9 Violated in 20 structures by 1.03 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + HA LEU 96 far 0 71 0 - 6.7-7.3 H ALA 102 + HA LEU 96 far 0 65 0 - 7.1-8.1 H LEU 62 + HA LEU 96 far 0 97 0 - 9.0-10.1 Violated in 20 structures by 0.93 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 97 100 98 100 3.0-4.4 2.1/3378=53, 3.0/2728=52, 1614=51, 3465/3327=46...(31) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 1.6-3.2 3.2/3327=47, 4.8=43, 3412/1.8=40, 3.2/3325=35...(18) QD1 ILE 100 + HD3 PRO 97 OK 72 73 98 100 2.5-4.3 3385/2.3=66, 2728=65, 249/241=47, 3.2/3378=43...(26) QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 6.0-10.8 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 2.2-4.2 3386/2.3=76, 3481=65, ~2728=58, 2.9/3483=57...(29) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.5-4.1 3325=100, 2.1/3327=93, ~1751=74, ~3413=68...(22) Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.8-3.1 2.1/2728=81, 3386/2.3=78, 3375/1.8=75, 2.9/3378=65...(27) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.9-4.1 4.8=75, 3.2/3327=66, 3.2/3325=53, 1186/4.8=50...(17) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 1.8-3.8 3459=92, 3483/1.8=67, 3.2/2728=64, 2.1/1614=52...(26) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.4-9.4 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 6.6-9.6 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.3 2.3=100 HB2 GLN 101 - HD3 PRO 97 poor 16 63 33 76 3.7-6.2 4062/3325=20, 4060/3327=18, 6.8/2728=16, 7.1/3378=15...(11) HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 6.9-8.9 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.8-8.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HD3 PRO 97 poor 17 87 20 - 3.5-7.2 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 5.0-7.7 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 3.4-4.6 2.1/241=96, ~40=82, 2061/1.8=74, 229/228=67...(14) Violated in 0 structures by 0.00 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.2-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.73: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 2.1-3.9 2726=71, 2.1/3386=56, 2728/2.3=44, 249/243=42...(28) QG2 ILE 100 - HG2 PRO 97 far 10 100 10 - 4.4-5.2 HB3 LEU 96 - HG2 PRO 97 far 2 90 3 - 4.2-5.7 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 7.5-12.5 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.9-11.4 Violated in 9 structures by 0.07 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 2.5-3.5 2.1/2726=82, 3375/2.3=60, ~2728=43, ~3396=40...(27) HB2 LEU 96 - HG2 PRO 97 far 0 65 0 - 5.6-6.6 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.2-10.9 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 3 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.9-7.1 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 7.0-10.6 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 4.7-7.9 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.4-11.2 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 6 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 7 98 8 - 3.0-4.2 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 5.0-8.1 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.0-6.3 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 5.0-7.6 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 9.6-17.4 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.3 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.3-4.5 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.35: HB ILE 100 + HB2 PRO 97 OK 35 87 40 100 4.2-6.5 3.2/3396=56, 2.9/3395=50, 3459/3.0=49, 3483/3.0=45...(26) HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 6.1-11.6 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 7.1-11.4 Violated in 20 structures by 1.34 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.1-8.2 Violated in 20 structures by 3.60 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.97: HG13 ILE 100 + HB2 PRO 97 OK 97 100 98 100 3.5-5.0 2.1/3396=86, 2.9/3393=77, ~2726=65, ~3385=64...(25) Violated in 1 structures by 0.01 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.6-5.0 2726/2.3=85, 2727=78, 2728/3.0=66, 3.2/3393=59...(26) QG2 ILE 100 - HB2 PRO 97 far 0 89 0 - 5.4-6.2 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.4-8.4 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.4-9.5 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.1-7.7 Violated in 14 structures by 0.43 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 86 90 100 96 1.6-1.9 3.8=82, 3399/1.8=33, 2.3/3401=28, 3404/2.3=18...(7) HA GLU 54 - HB2 PRO 97 far 0 96 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 88 90 100 97 2.5-2.6 3.8=90, 3398/1.8=35, 3404/2.3=19, ~3401=19...(8) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 76 99 90 85 4.3-4.5 5.0/1082=32, 3398/2.3=30, 5.4=30, 2.3/3403=25...(8) Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 5.8-9.2 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 7.3-11.7 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.8-8.1 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.4-12.3 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 + HG3 PRO 98 OK 96 98 100 98 4.6-4.7 4.6=80, 4.5/1082=53, 2.3/3401=36, 1190/5.0=31...(7) Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 3 out of 12 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 97 OK 65 90 98 73 3.9-4.2 3398/2.3=26, 3399/2.3=25, 5.4=23, 245/3418=16...(7) HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.4-6.6 HA3 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.7-6.3 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 5.6-7.1 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.5-8.0 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 7.6-23.4 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.8-8.5 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.9 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 8.7-10.9 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 5 out of 14 assignments used, quality = 0.99: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 100 1.8-3.5 3385/1.8=61, 2728/2.3=37, ~3386=30, 2727/2.3=26...(25) QD2 LEU 118 + HG2 PRO 109 OK 60 95 65 97 2.6-5.4 3939/2.3=36, 3689/2.3=32, ~3940=28, 3685/2.3=24...(19) QD1 LEU 118 + HG2 PRO 109 OK 59 61 100 97 1.9-3.6 3689/2.3=35, 3940/2.3=32, 3685/2.3=27, ~3939=24...(19) HB3 LEU 96 + HG3 PRO 97 OK 50 90 58 97 3.5-4.7 3412/2.3=29, ~3408=25, 3.2/3410=24, ~1748=20...(20) QG2 ILE 100 + HG3 PRO 97 OK 50 100 50 100 3.6-4.3 1614/2.3=30, 4.0/3418=26, ~2726=26, ~3393=25...(29) QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.1-8.1 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 6.6-8.3 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 6.6-11.6 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.7-8.9 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.0-10.4 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.2-10.5 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.5-9.2 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.5-10.8 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-2.3 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 4.2-4.4 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 4.4-6.2 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.83: HA LEU 96 + HG2 PRO 97 OK 83 100 100 83 4.4-4.5 3344=48, 931/3411=36, 3345/2.3=18, ~3412=17...(7) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 7.5-8.9 Violated in 20 structures by 0.68 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 3.5-5.0 1751/2.3=96, 3327/2.3=93, 1748/1.8=92, ~3325=57...(19) QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 6.6-9.4 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.7-4.9 1751/2.3=93, 3327/2.3=89, 1748=84, 3472/2726=82...(20) Violated in 1 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.85: HB3 LEU 96 + HD2 PRO 97 OK 69 73 95 100 2.0-4.4 3.2/1751=49, 4.8=45, 1187/4.8=32, 3.2/3415=31...(21) QD1 ILE 100 + HD2 PRO 97 OK 50 90 55 100 3.2-5.0 3385/2.3=66, 2728/1.8=65, 249/40=56, 2731=56...(26) QG2 ILE 100 - HD2 PRO 97 poor 20 100 20 - 2.7-5.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.1-10.0 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.2-7.2 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.7-8.2 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 7.1-12.0 Violated in 8 structures by 0.05 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.7-3.4 1751=93, 3327/1.8=80, 252/40=69, 1748/2.3=63...(23) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.8-3.0 3327=100, 1751/1.8=86, 1748/2.3=63, 252/241=63...(23) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.7-5.3 5.3=100 Violated in 1 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.0-3.7 3418/2.3=83, 246=75, 3419/2.3=69, 4.0/3393=68...(19) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: H ILE 100 + HG3 PRO 97 OK 100 100 100 100 1.9-2.3 246/2.3=75, 3419/1.8=58, 240/2.3=54, 284/3410=36...(16) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.1-6.9 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.2-7.1 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.0-9.7 H ARG 103 - HG2 PRO 109 far 0 97 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 3.6-4.1 3418/1.8=93, 246/2.3=86, 3488/2726=80, 3492/3386=76...(16) H ARG 103 - HG2 PRO 97 far 0 93 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.5-3.9 2.2/241=98, 228=91, 3423/1.8=89, ~40=86...(16) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 1.8-3.5 40/1.8=92, 241=91, 2.2/228=81, 243/2.3=73...(16) Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.4-7.5 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.3-3.7 2.2/40=98, 228/1.8=79, ~241=70, 240/1751=60...(17) Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.7-2.4 40=81, 241/1.8=79, 2.2/3423=74, 2.1/2061=74...(17) Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.7-5.1 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 101 + HD2 PRO 97 far 17 99 18 - 4.5-7.7 H ALA 95 + HD2 PRO 97 far 0 93 0 - 6.7-7.0 H GLY 57 + HD2 PRO 97 far 0 96 0 - 7.3-9.1 H LEU 122 + HD2 PRO 97 far 0 89 0 - 9.3-11.8 Violated in 20 structures by 0.84 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 2.7-3.7 228/2.3=88, 2.2/243=82, ~40=74, 3485/2726=73...(16) Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 97 far 0 92 0 - 7.0-7.1 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 8.4-9.6 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 8.5-9.7 Violated in 20 structures by 1.85 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 4.0-4.7 40/2.3=84, 241/2.3=81, 243/1.8=70, ~228=61...(16) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.2-9.5 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 + HA PRO 98 far 2 89 3 - 5.1-5.8 Violated in 20 structures by 1.13 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.9-4.9 454/469=87, 224/3.6=76, 3453/5.2=50, 246/5.0=48...(22) H ARG 103 - HA PRO 98 poor 20 95 23 93 5.4-6.3 1794/3448=63, 4.6/3437=49, 7.8/469=23, 7.9/4094=18...(9) Violated in 2 structures by 0.01 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 + HA PRO 98 far 5 99 5 - 4.9-7.1 H ALA 95 + HA PRO 98 far 0 92 0 - 8.8-10.1 Violated in 20 structures by 1.47 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 99 2.9-3.7 467/469=76, 2.9/3448=65, 2033/5.3=44, 5.1/4094=37...(11) H GLY 106 - HA PRO 98 far 0 60 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.2-4.4 469=100, 467/3437=42, 453/3.6=42, 454/3435=39...(17) Violated in 9 structures by 0.11 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.5-4.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.4-3.8 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.88: H ILE 100 + HB3 PRO 98 OK 66 99 68 100 5.3-6.1 224/3.9=72, 3435/2.3=63, 3453/5.5=49, 245/3.0=44...(14) H ARG 103 + HB VAL 104 OK 64 65 98 100 4.7-5.5 486/4.0=80, 3572/3.0=61, 495/4.4=60, ~3578=57...(18) H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.0-7.6 H ILE 100 - HB VAL 104 far 0 71 0 - 7.1-7.9 Violated in 13 structures by 0.04 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 9.1-9.6 Violated in 20 structures by 4.41 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.7-3.9 1190/2.5=88, 5.6=88, 3445/1.8=78, 1191/3.8=37...(11) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 2.7-2.9 5.6=95, 1190/2.5=90, 3444/1.8=85, 224/245=43...(13) Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.4-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 102 + HA PRO 98 OK 97 100 100 97 2.7-4.1 1793/469=70, 2.9/3437=68, 5.9/4094=31, 1796/2.3=26...(7) Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.7-6.1 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 6.3-7.2 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 7.6-10.3 QD2 LEU 118 + HA PRO 98 far 0 99 0 - 8.8-13.0 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 9.8-11.5 Violated in 20 structures by 0.84 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.8-3.2 4.3=90, 3453/2.1=76, 3.6/1411=67, 224/4.1=52...(20) H ARG 103 - QG GLU 99 far 2 87 3 - 5.0-6.2 H GLU 67 - HG3 GLU 60 far 0 81 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.6-3.4 4.0=86, 3450/2.1=58, 224/3.4=55, 3488/2725=45...(19) H ARG 103 - QB GLU 99 far 0 99 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 7 95 8 - 2.2-5.9 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.1-7.9 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.1-6.9 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.5-9.3 QG PRO 126 - QG GLU 99 far 0 83 0 - 7.0-13.7 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 7.1-13.7 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 8.7-15.3 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.59: HB2 ARG 103 + HA ILE 100 OK 59 60 100 98 2.0-4.2 3.0/3548=60, 3.0/3549=55, 4.3/737=43, 3.3/3551=33...(14) QB ARG 123 - HA ILE 100 far 0 99 0 - 5.1-8.1 HB VAL 104 - HA ILE 100 far 0 100 0 - 5.1-6.0 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.9-6.6 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 6.5-16.4 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.7-8.0 Violated in 1 structures by 0.01 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.68: HG3 GLN 101 + HB ILE 100 OK 58 96 65 93 4.4-7.1 4105/1136=50, 4102/235=38, 3.9/3460=30, 4092/3463=27...(14) HB2 GLN 101 + HB ILE 100 OK 24 90 28 95 3.9-5.2 4.1/1136=52, 3.0/3460=34, 3506/3463=31, 3532/235=31...(14) HB3 PRO 97 - HB ILE 100 far 2 99 3 - 4.0-7.1 QB GLU 54 - HB ILE 100 far 0 76 0 - 4.9-8.3 QB GLU 99 - HB ILE 100 far 0 100 0 - 5.1-5.6 QG PRO 126 - HB ILE 100 far 0 65 0 - 9.1-16.6 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 9.5-14.2 Violated in 20 structures by 0.40 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.7-4.9 1613/2.1=79, 3477/2.9=74, 4.3/235=72, 3475/2.9=67...(17) QG GLU 125 - HB ILE 100 far 0 97 0 - 8.2-14.0 QB GLN 107 - HB ILE 100 far 0 92 0 - 8.4-11.3 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.9-18.5 Violated in 7 structures by 0.05 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.80: HB2 PRO 97 + HB ILE 100 OK 80 99 80 100 4.2-6.5 3.0/3378=87, 3393=86, 3396/3.2=85, 3.0/3483=82...(26) Violated in 9 structures by 0.31 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 1.8-3.8 3378=100, 1.8/3483=70, 2728/3.2=66, 3.0/3393=58...(26) QD ARG 103 - HB ILE 100 far 2 96 3 - 5.2-7.3 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.7-4.1 2.9/1136=98, 3331/3463=76, 6.1=68, ~1677=65...(22) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.99: QD ARG 103 + HA ILE 100 OK 97 97 100 100 2.4-5.0 2.5/3548=81, 2.5/3549=77, 3.3/3455=71, 4007/4005=50...(17) HD3 PRO 97 + HA ILE 100 OK 72 87 83 100 4.8-5.6 3378/3.0=61, 2728/2732=54, 240/3.0=47, ~3483=44...(17) HD2 ARG 108 - HA ILE 100 far 0 89 0 - 10.0-11.9 Violated in 4 structures by 0.01 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA ILE 100 far 0 65 0 - 9.7-11.5 Violated in 20 structures by 5.06 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 1.9-3.1 1609/2.1=98, 2.1/3464=71, ~3465=64, 1140/1136=61...(28) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 1.7-3.9 3465/2.1=97, 3472/3.2=80, 2.1/3463=77, ~1609=71...(25) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + QG2 ILE 100 OK 90 100 90 100 1.8-4.4 2.1/1609=72, 3472/3.0=47, 1743=45, 3464/2.1=34...(26) Violated in 3 structures by 0.11 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.4-3.2 3.2=71, 1617/3482=28, 2720/1.8=26, 4.0/3492=23...(23) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 32 87 43 88 2.9-4.9 3.2/3468=21, 3.2/3469=18, 4.8/3375=16, ~3472=15...(22) QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 5.1-10.6 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.7-5.0 1609/3.2=89, 3951/3953=73, 3463/2.9=68, 2.1/3469=67...(28) Violated in 2 structures by 0.03 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.0-4.7 3472/2.1=99, 3465/3.2=91, 2.1/3468=84, 3949/3953=80...(26) Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 3.0-5.1 1609/3.2=97, 3468/1.8=92, 3463/2.9=81, ~3472=79...(25) Violated in 0 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.9-5.1 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 3464/2.9=82...(23) Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QD1 ILE 100 OK 97 100 98 100 3.0-4.2 3465/3.0=55, 252/249=40, 240/3485=36, 3327/2728=35...(28) Violated in 15 structures by 0.26 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 4.6-8.4 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.92: QB GLU 99 + HG13 ILE 100 OK 78 97 80 100 3.0-5.4 2725/2.1=80, 3476/1.8=79, 2.1/3475=56, 3453/233=51...(17) HB3 PRO 97 + HG13 ILE 100 OK 62 81 78 100 4.3-5.2 1.8/3395=52, ~2726=45, ~3385=44, ~3396=44...(27) HB2 GLN 101 - HG13 ILE 100 poor 20 100 20 - 3.9-7.2 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 5.1-8.5 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 6.4-10.2 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 8.5-15.1 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 9.3-16.3 Violated in 5 structures by 0.12 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.8-4.4 3477/1.8=87, 1613/3.2=69, ~3476=66, ~2725=65...(16) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.2-14.0 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.4-18.1 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.24: QB GLU 99 + HG12 ILE 100 OK 24 89 28 100 3.0-5.3 2725/2.1=77, 2.1/2230=67, 4.0/3492=41, 3474/1.8=36...(17) HB3 PRO 97 - HG12 ILE 100 poor 14 63 23 - 4.3-5.4 HB2 GLN 101 - HG12 ILE 100 far 2 99 3 - 4.1-7.1 HG3 GLN 101 - HG12 ILE 100 far 2 97 3 - 4.4-8.8 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 6.1-9.3 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 9.3-14.8 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.8-16.5 Violated in 18 structures by 1.10 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 1.8-3.8 2.1/3476=82, 3475/1.8=65, 1613/3.2=58, ~2725=55...(16) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.4-13.7 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.8-3.5 2728/2.1=87, 3378/2.9=79, ~2726=70, 3.0/3395=69...(27) QD ARG 103 - HG13 ILE 100 far 14 96 15 - 4.1-8.2 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: HA VAL 104 + HG13 ILE 100 far 0 97 0 - 7.5-9.5 HD3 PRO 58 + HG13 ILE 100 far 0 63 0 - 7.8-10.3 HA2 GLY 94 + HG13 ILE 100 far 0 100 0 - 8.4-11.3 HA3 GLY 94 + HG13 ILE 100 far 0 57 0 - 9.2-12.3 Violated in 20 structures by 3.19 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 2.2-4.2 3375=98, 2.3/3386=83, 3483/2.9=64, ~2728=62...(29) HA GLU 54 + HG12 ILE 100 OK 30 78 50 76 4.3-7.6 ~3876=45, 2731/2.1=34, 2183/234=32 HD3 PRO 98 - HG12 ILE 100 poor 17 68 25 - 5.0-6.8 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 6.4-10.3 HA2 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.3-11.0 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 8.4-9.5 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.92: HA ILE 100 + HG12 ILE 100 OK 92 93 100 99 3.0-4.2 3.9=99 Violated in 10 structures by 0.09 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.91: HD2 PRO 97 + HB ILE 100 OK 91 98 93 100 1.9-5.5 1.8/3378=87, 3375/2.9=68, 3.0/3393=64, 1751/3464=57...(25) HD3 PRO 98 - HB ILE 100 far 0 68 0 - 5.8-7.9 HA VAL 104 - HB ILE 100 far 0 96 0 - 6.2-7.8 HA GLU 54 - HB ILE 100 far 0 78 0 - 6.3-8.5 HA2 GLY 94 - HB ILE 100 far 0 81 0 - 7.3-9.9 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 8.2-10.2 Violated in 8 structures by 0.22 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.82: HA ARG 123 + QD1 ILE 100 OK 82 89 100 92 1.9-5.0 4.2/2729=60, 2.5/4039=34, 4021=29, 3.9/631=27...(10) HA LEU 122 - QD1 ILE 100 far 17 100 18 - 3.7-7.5 HB THR 56 - QD1 ILE 100 far 0 85 0 - 9.1-11.3 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 9.2-11.6 Violated in 2 structures by 0.05 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 1.9-4.2 2.2/249=70, 234/2.1=65, 240/3472=58, 237=51...(11) Violated in 1 structures by 0.01 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.69: QD TYR 52 + QD1 ILE 100 OK 69 98 70 100 3.6-5.6 249=85, 2.2/3485=78, 252/3472=68, 241/2728=57...(11) Violated in 17 structures by 0.46 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + QD1 ILE 100 far 0 95 0 - 6.0-7.9 QD PHE 92 + QD1 ILE 100 far 0 100 0 - 6.7-8.3 HE22 GLN 107 + QD1 ILE 100 far 0 78 0 - 7.0-9.7 HE22 GLN 59 + QD1 ILE 100 far 0 99 0 - 8.3-10.4 Violated in 20 structures by 1.38 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.0-3.5 233/2.1=80, 235/3.2=73, 3492/2.1=72, 3.0/2732=67...(30) H ARG 103 - QD1 ILE 100 far 0 98 0 - 4.9-6.0 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 3.8-4.7 1136/3.2=80, 454/3488=72, 3.6/2732=71, 3491/2.1=64...(23) H GLY 127 - QD1 ILE 100 far 0 100 0 - 6.9-14.3 H GLN 59 - QD1 ILE 100 far 0 100 0 - 7.5-9.6 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.4-10.2 Violated in 12 structures by 0.09 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.5-3.6 233=95, 3492/1.8=78, 235/2.9=73, 3488/2.1=66...(25) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.1-4.7 1136/2.9=92, 454/233=87, 3489/2.1=81, 5.2=80...(20) H GLY 127 - HG13 ILE 100 far 0 99 0 - 9.0-18.9 H GLN 59 - HG13 ILE 100 far 0 99 0 - 9.6-11.9 H ALA 116 - HG13 ILE 100 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.6-3.5 233/1.8=77, 235/2.9=70, 3488/2.1=62, 237=61...(25) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 2.5-4.6 1136/2.9=78, 231/3492=73, 1677/3.2=69, 3.6/3482=64...(21) H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.6-18.8 H GLN 59 - HG12 ILE 100 far 0 81 0 - 9.1-11.8 H ALA 116 - HG12 ILE 100 far 0 100 0 - 9.8-12.4 Violated in 3 structures by 0.02 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.2-3.0 1136=99, 231/235=76, 1677/2.1=67, 474/3.0=62...(24) H ALA 116 - HB ILE 100 far 0 100 0 - 8.9-10.9 H GLN 59 - HB ILE 100 far 0 93 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.4 235=100, 454/1136=63, 233/2.9=59, 3492/2.9=53...(29) H ARG 103 - HB ILE 100 far 0 98 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 97 98 100 99 3.1-3.5 238=47, 4.0/3455=41, 3564/3548=40, 3562/3549=38...(17) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 4.3-4.7 4.5/474=69, 6.3/3455=43, 6.9=41, 4.6/238=36...(21) H GLY 106 - HA ILE 100 far 0 99 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 8.3-16.4 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H GLY 110 + QA GLY 128 far 0 100 0 - 9.5-25.4 Violated in 20 structures by 15.60 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.2-3.4 3331=100, 3.2/3509=53, 1140/2.9=47, 3506/3.0=43...(36) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.8-2.2 3591/3331=44, 2.9/3526=40, 1211/3.6=36, 3597=35...(21) QG2 ILE 100 + HA GLN 101 OK 57 92 63 99 3.1-5.2 1609/3331=44, 1677/2.9=40, ~1136=26, 3465/1752=25...(27) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.5-6.0 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.4-6.0 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.7-8.1 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 2.7-5.3 2.1/3331=99, 1752=96, 3.2/3509=86, 1141/2.9=71...(30) Violated in 4 structures by 0.03 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 2.7-4.1 3324=68, 4092/1.8=64, 3.2/4096=60, 3318/3269=54...(41) QD1 LEU 96 - QG GLN 105 far 2 61 3 - 4.8-7.5 Violated in 2 structures by 0.01 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 3 out of 10 assignments used, quality = 0.94: QQG VAL 104 + HG2 GLN 101 OK 84 94 93 96 3.1-4.3 3596=52, 3591/3503=33, 3512/2.9=29, 4093/1.8=27...(15) QQG VAL 104 + QG GLN 105 OK 53 62 90 95 2.3-4.3 3600/2.1=50, 1219/1215=41, 3601/3.3=37, 1586/1588=25...(14) QG2 ILE 100 + HG2 GLN 101 OK 20 92 25 89 3.3-7.3 1609/3503=34, 1677/4109=30, ~3456=23, 3465/3505=20...(14) QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.3-7.5 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.7-8.1 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.9-8.2 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.0-8.4 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.4-9.3 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.9-9.8 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.9-9.4 Violated in 7 structures by 0.05 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 1.5-5.2 2.1/3503=98, 3.2/4096=90, ~4092=73, 3592/3596=73...(38) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.7-9.5 Violated in 1 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HB2 GLN 101 OK 97 100 98 100 3.5-5.4 3331/3.0=80, 3513/1.8=76, 3503/2.9=69, 4092/2.9=62...(38) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.4-14.1 Violated in 12 structures by 0.32 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.79: QD2 LEU 96 + HB2 GLN 101 OK 79 90 88 100 3.8-6.6 2.1/3506=94, 4064/1.8=83, ~3513=73, ~4065=72...(38) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.5-14.3 Violated in 12 structures by 0.48 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 9 92 10 - 2.6-4.7 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.5-7.0 HG LEU 122 - HA GLN 101 far 0 90 0 - 7.4-9.6 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.5-8.8 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 96 + HA GLN 101 OK 97 99 98 100 2.7-4.6 3.2/3331=61, 3339=54, 1.8/3335=43, 3337/434=42...(30) QG ARG 108 - HA GLN 101 far 0 97 0 - 8.0-9.5 Violated in 3 structures by 0.08 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.7-3.0 2.9=100 QG GLN 105 - HB3 GLN 101 far 6 60 10 - 3.4-6.9 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.0-6.7 Violated in 3 structures by 0.01 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.80: QQG VAL 104 + HB3 GLN 101 OK 69 71 100 98 3.4-4.3 1211/1214=39, 3517/1.8=36, 3596/2.9=35, 3501/3.0=33...(16) HB3 LEU 96 + HB3 GLN 101 OK 34 76 45 100 3.4-5.0 3599/2.9=54, 3.2/3513=36, ~4096=32, 3517/1.8=31...(30) QD2 LEU 122 - HB3 GLU 125 poor 12 36 33 - 2.6-7.9 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 4.7-9.1 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.0-6.4 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.1-10.3 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 5.5-9.8 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.9-7.6 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.4-7.9 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.8-9.7 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 6.9-10.7 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 6.9-10.9 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 8.2-12.1 Violated in 5 structures by 0.02 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.1-5.1 3331/3.0=81, 4062/1.8=81, 3503/2.9=77, 4092/2.9=69...(34) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.3-13.6 Violated in 14 structures by 0.11 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.68: QD2 LEU 96 + HB3 GLN 101 OK 68 85 80 100 3.3-6.6 2.1/3513=93, 4060/1.8=84, ~3506=74, ~4062=74...(33) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 9.4-13.2 Violated in 19 structures by 0.63 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 2 out of 13 assignments used, quality = 0.87: QQG VAL 104 + HB2 GLN 101 OK 68 71 98 99 3.9-4.5 3512/1.8=53, 1211/1213=47, 3596/2.9=39, 3501/3.0=36...(17) HB3 LEU 96 + HB2 GLN 101 OK 59 76 78 100 1.8-4.7 3599/2.9=60, 3.2/3506=42, ~4096=37, ~3509=34...(34) QD2 LEU 122 - HB2 GLU 125 poor 12 44 28 - 3.3-8.5 QG2 ILE 100 - HB2 GLN 101 far 2 100 3 - 4.6-6.1 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 5.0-10.0 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.2-6.8 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 5.8-11.0 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.2-7.6 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 6.3-12.0 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.3-10.4 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.7-9.2 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.0-11.0 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.7-12.5 Violated in 9 structures by 0.05 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.67: HA PRO 97 + HG2 GLN 101 OK 67 100 75 90 4.5-6.4 6.0/4096=35, 5.9/1183=31, 6.4/3503=30, 4.5/4095=29...(8) HA PRO 97 - QG GLN 105 far 0 71 0 - 8.5-11.3 Violated in 20 structures by 0.67 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.87: H LEU 96 + HA GLN 101 OK 87 97 90 100 4.7-6.3 462=96, 1188/3331=82, 3.8/3509=81, 468/2.9=78...(13) QD PHE 92 - HA GLN 101 far 0 99 0 - 7.0-8.3 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.2-10.4 Violated in 14 structures by 0.32 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.9-4.1 244=97, 230/3.6=62, 486/738=60, 242/4.8=56...(17) H ILE 100 + HA GLN 101 OK 99 99 100 100 5.0-5.2 231/2.9=89, 235/3460=46, 4102/4089=45, 3532/3.0=40...(19) Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 1.9-4.3 475=100, 1194/656=87, 3.4/4089=83, 1.7/477=80...(24) H ALA 95 - HA GLN 101 far 0 97 0 - 6.6-8.1 H LEU 122 - HA GLN 101 far 0 81 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.2-3.8 738=82, 486/244=56, 2.9/3501=48, 494/516=47...(14) Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 98 99 100 99 4.6-5.3 244/3.0=77, 230/1214=64, 242/5.8=43, 3532/1.8=36...(11) H ILE 100 + HB3 GLN 101 OK 32 100 33 100 4.7-6.0 231/3531=80, 4102/2.9=57, 3532/1.8=54, 3522/3.0=33...(17) H ARG 103 - HB3 GLU 125 far 0 70 0 - 7.9-14.2 H ILE 100 - HB3 GLU 125 far 0 72 0 - 7.9-14.5 Violated in 12 structures by 0.19 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.3-3.5 1214=97, 1213/1.8=96, 457/3531=58, 4104/2.9=53...(16) H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.9-8.8 H ALA 102 - HB3 GLU 125 far 0 71 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.7-3.6 4.1=78, 3535/1.8=76, 4109/2.9=54, 4105/2.9=50...(24) H GLY 127 - HB3 GLU 125 far 1 51 3 - 3.4-8.2 H GLN 101 - HB3 GLU 125 far 0 63 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.3-4.7 231/3535=70, 4102/2.9=44, 458/1213=28, 3522/3.0=26...(18) H ARG 103 + HB2 GLN 101 OK 66 99 68 98 4.5-5.4 244/3.0=64, 230/1213=58, 3529/1.8=47, 242/5.8=32...(11) H ARG 103 - HB2 GLU 125 far 0 82 0 - 7.9-14.3 H ILE 100 - HB2 GLU 125 far 0 84 0 - 8.5-14.6 Violated in 19 structures by 0.09 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.2-3.7 1213=96, 1214/1.8=86, 467/4.1=52, 5.1/437=43...(14) H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.3-9.5 H GLY 106 - HB2 GLU 125 far 0 49 0 - 8.9-16.5 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 6 83 8 - 3.8-8.9 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.2-6.1 H GLY 121 + HB2 GLU 125 far 0 62 0 - 6.8-12.1 H VAL 104 + HB2 GLU 125 far 0 62 0 - 7.7-14.6 Violated in 20 structures by 1.35 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.7 4.1=67, 1135/1.8=66, 457/1213=44, 4109/2.9=40...(24) H GLY 127 - HB2 GLU 125 far 7 44 15 - 2.2-7.0 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 100 0 - 6.9-7.4 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 6.9-9.5 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 121 - HA ARG 103 far 0 99 0 - 9.3-11.0 H ARG 124 - HA ARG 103 far 0 63 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 5.7-8.7 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.8-9.7 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 7.6-11.9 HA3 GLY 57 - HB2 ARG 124 far 0 25 0 - 8.0-13.8 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.6-11.9 HA2 GLY 39 - QB ARG 46 far 0 30 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 4 out of 6 assignments used, quality = 1.00: QQG VAL 104 + HB2 ARG 103 OK 81 90 93 97 3.3-4.2 2.9/3569=42, 3578/3.0=38, 4.8=33, ~3567=21...(17) QD1 LEU 122 + HB2 ARG 103 OK 79 85 100 93 1.8-2.7 4007/3.3=33, 4015/1.8=24, ~4008=22, 4005/3455=16...(21) QG2 ILE 100 + HB2 ARG 103 OK 74 96 95 81 3.1-4.4 1676/3569=27, 3.2/3455=23, ~3548=15, ~3549=15...(12) QD2 LEU 122 + HB2 ARG 103 OK 71 83 98 88 1.9-4.1 4008/3.3=36, 4011/1.8=21, ~4007=21, 4012/3.0=17...(17) QD1 ILE 100 - HB2 ARG 103 poor 7 99 23 33 3.6-5.9 2732/3455=21, 2728/3.3=5, ~3556=5, ~1614=5 QD2 LEU 118 - HB2 ARG 103 poor 6 65 33 26 2.9-7.7 3938/5.8=11, 1240/1238=7, 1244/1243=6, 3917/4.3=5 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.1-3.5 3.8=77, 445/2.5=50, 3.0/3562=47, 3545/1.8=44...(15) HA3 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.5-8.5 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.6-9.7 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.7-10.1 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.0-9.6 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.8-12.6 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 10.0-13.5 Violated in 2 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.2-3.9 3.8=79, 3544/1.8=73, 3.0/448=70, 445/2.5=51...(15) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.8-4.0 3.6=87, 827/2.1=78, 2.9/342=44, ~3055=30...(14) HA3 GLY 57 - HG2 ARG 123 far 0 62 0 - 4.8-8.9 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.8-10.2 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.8-9.7 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 7.2-9.9 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.81: QD1 LEU 122 + QD ARG 103 OK 58 65 95 92 1.9-4.1 2.1/4008=53, 4007=33, 3554/2.5=15, 4015/3.3=11...(20) QD2 LEU 122 + QD ARG 103 OK 56 63 100 89 1.8-3.8 2.1/4007=45, 4008=42, 4012/2.5=14, 3554/2.5=10...(17) QG2 ILE 100 - QD ARG 103 poor 20 100 20 - 3.4-5.2 QD1 ILE 100 - QD ARG 103 poor 8 90 23 42 3.0-6.8 2732/3551=17, 3.0/1614=13, 2728=8, 3488/3560=6...(6) QD2 LEU 118 - QD ARG 103 far 4 85 5 - 3.6-8.7 QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.1-5.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.0-9.4 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.4-12.7 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.6-12.9 Violated in 6 structures by 0.04 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.3-8.9 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.4-9.5 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.4-9.4 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.6-10.0 HA LEU 73 - HG LEU 86 far 0 53 0 - 7.7-10.9 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 7.9-12.6 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 9.5-14.4 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.76: HA ILE 100 + HG2 ARG 103 OK 76 97 80 98 2.3-4.9 3549/1.8=64, 3455/3.0=54, 3551/2.5=36, 421=34...(16) QA GLY 121 - HG2 ARG 123 poor 13 67 20 - 4.2-6.9 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 4.8-8.3 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.5-9.4 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.8-12.6 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.7-13.0 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.7-9.6 Violated in 7 structures by 0.14 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.84: HA ILE 100 + HG3 ARG 103 OK 84 100 85 99 2.1-5.2 3548/1.8=83, 3455/3.0=65, 3551/2.5=42, 737/5.6=32...(14) HA ILE 100 - HG3 ARG 123 far 2 98 3 - 4.7-8.3 Violated in 14 structures by 0.42 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.4-8.5 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.6-9.2 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.7-9.6 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.1-10.4 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.7-12.8 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.81: HA ILE 100 + QD ARG 103 OK 58 100 60 97 2.4-5.0 3548/2.5=50, 3549/2.5=44, 3455/3.3=41, 4005/4007=34...(16) HA ARG 46 + QD ARG 46 OK 55 61 100 90 1.9-3.8 4.2=52, 3.0/661=45, ~664=29, ~1961=24...(6) HA GLN 71 - QD ARG 46 far 0 55 0 - 8.3-11.7 Violated in 1 structures by 0.01 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-3.9 445=85, 3544/2.5=67, 3545/2.5=41, 3.6/3561=40...(14) HA GLU 99 - QD ARG 103 poor 13 76 45 37 3.7-7.3 5.4/3551=15, 3.6/1963=11, 6.1/1614=7, 77=5 HA LEU 118 - QD ARG 103 far 0 87 0 - 4.7-9.2 HA PRO 98 - QD ARG 103 far 0 95 0 - 5.7-9.7 Violated in 3 structures by 0.02 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 5 out of 14 assignments used, quality = 0.94: QD1 LEU 122 + HG3 ARG 103 OK 57 65 95 91 2.5-4.1 4007/2.5=29, ~4008=28, 4005/3549=19, ~4012=15...(19) QD1 ILE 100 + HG3 ARG 123 OK 56 86 85 77 2.0-4.6 2729/2.5=43, 631/1.8=24, 3484/3.9=24, 4039/2.5=21...(8) QD2 LEU 122 + HG3 ARG 103 OK 38 63 70 86 1.9-4.6 4008/2.5=32, ~4007=26, 4012/1.8=18, ~3546=14...(16) QD2 LEU 122 + HG3 ARG 123 OK 34 59 73 79 2.1-7.7 4039/2.5=34, 3079/5.2=22, 5.0/3563=22, 6.2/1232=14...(12) QG2 ILE 100 + HG3 ARG 123 OK 22 98 43 54 2.1-6.4 ~2729=19, 625/1.8=10, ~631=10, ~4026=9...(10) QG2 ILE 100 - HG3 ARG 103 far 15 100 15 - 3.5-5.8 QD1 LEU 122 - HG3 ARG 123 far 11 61 18 - 3.3-7.1 QD1 ILE 100 - HG3 ARG 103 far 7 90 8 - 4.1-6.9 QQG VAL 104 - HG3 ARG 103 far 4 73 5 - 3.6-5.9 QD2 LEU 118 - HG3 ARG 103 far 2 85 3 - 2.3-8.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 6.2-10.7 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.5-10.0 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.6-9.7 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.6-11.3 Violated in 1 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 5 out of 15 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 81 96 93 92 1.9-4.3 4007/2.5=37, 4005/3548=28, ~4008=24, 4036/1.8=18...(17) QD2 LEU 122 + HG2 ARG 103 OK 80 95 95 89 1.9-3.8 4008/2.5=42, ~4007=22, 4012=21, 4011/3.0=15...(16) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HG2 ARG 123 OK 55 97 70 81 2.0-5.1 2729/2.5=41, 631=30, 3484/3.9=22, 4039/2.5=19...(11) QD2 LEU 122 + HG2 ARG 123 OK 51 89 73 79 2.1-7.0 4039/2.5=31, 5.0/3565=19, 3079/5.2=18, 934/1231=15...(11) QG2 ILE 100 - HG2 ARG 123 poor 14 78 33 56 2.1-6.1 ~2729=16, 3.0/631=15, 625=10, ~4026=7...(11) QG2 ILE 100 - HG2 ARG 103 far 11 85 13 - 3.4-5.7 QD1 ILE 100 - HG2 ARG 103 far 5 100 5 - 3.9-6.0 QD1 LEU 122 - HG2 ARG 123 far 2 90 3 - 3.4-6.4 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.7-5.8 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.4-8.2 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.6-9.7 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.2-10.2 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 4 out of 12 assignments used, quality = 1.00: QD1 LEU 122 + HB3 ARG 103 OK 91 96 100 95 1.8-3.2 4007/3.3=40, ~4008=24, 2.1/4011=21, 4015=19...(22) QD2 LEU 122 + HB3 ARG 103 OK 88 95 100 93 2.0-4.0 4008/3.3=44, 4011=23, ~4007=23, 4012/3.0=21...(17) QQG VAL 104 + HB3 ARG 103 OK 76 98 80 97 3.4-4.9 3578/3.0=45, 4.8=37, 2.9/3567=36, ~3569=28...(16) QG2 ILE 100 + HB3 ARG 103 OK 58 85 83 83 3.2-4.6 ~3455=26, 1676/4.3=24, 3543/1.8=17, ~3548=17...(12) QD1 ILE 100 - HB3 ARG 103 lone 6 100 33 19 3.8-6.3 ~3543=7, 2728/3.3=6, ~1614=5, 3543/1.8=2 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 5.6-9.8 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.7-7.5 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 6.4-10.6 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.3-9.2 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.9-10.8 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 far 3 68 5 - 4.2-5.6 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.7-3.9 242/3.0=74, 5.1=45, ~230=23, 1210/6.4=22...(13) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.2-8.2 Violated in 2 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 1 out of 11 assignments used, quality = 0.69: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 3.2-3.8 827=99, 3077/3.0=41, 2.1/830=31, 1105/3.6=30...(15) QD1 LEU 122 - HA ARG 103 far 11 85 13 - 3.8-4.9 QD2 LEU 122 - HA ARG 103 far 6 83 8 - 3.7-5.6 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-4.7 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 4.9-8.4 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.5-6.1 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.9-7.1 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.2-7.5 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.5-12.4 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.7-11.2 Violated in 20 structures by 0.35 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.1-4.6 3562/2.5=71, 3564/2.5=69, 3.0/445=67, 3568/3.3=65...(22) H ILE 100 + QD ARG 103 OK 35 100 38 94 4.4-7.4 3.0/3551=39, ~3548=36, ~3549=34, ~3455=28...(14) QE PHE 47 - QD ARG 46 far 0 97 0 - 6.1-9.6 H TRP 72 - QD ARG 46 far 0 75 0 - 7.4-10.3 H GLU 67 - QD ARG 46 far 0 75 0 - 8.1-13.2 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 9.4-11.6 Violated in 10 structures by 0.07 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 3.4-4.7 729=79, 3569/3.3=67, 3.6/445=64, 3567/3.3=53...(15) H ARG 124 - QD ARG 103 far 4 71 5 - 4.8-8.8 H GLY 121 - QD ARG 103 far 0 97 0 - 6.1-9.7 H GLU 41 - QD ARG 46 far 0 88 0 - 7.5-9.9 H ARG 70 - QD ARG 46 far 0 87 0 - 7.8-12.1 H LEU 73 - QD ARG 46 far 0 87 0 - 8.8-11.9 Violated in 8 structures by 0.06 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.9-4.3 3564/1.8=71, 3.0/3544=65, 4.8=50, 3568/3.0=46...(21) H ILE 100 - HG3 ARG 103 far 5 93 5 - 4.2-7.5 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.3-8.9 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.9-11.6 Violated in 8 structures by 0.12 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-4.0 3565/1.8=79, 2.9/1232=73, 4.9=56, 612/2.5=54...(18) H ARG 123 - HG3 ARG 103 far 0 97 0 - 5.6-8.5 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.8-11.6 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-10.6 H ALA 61 - HG3 ARG 123 far 0 64 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.9-4.5 3562/1.8=79, 4.0/448=63, 4.8=56, 3566/3.0=47...(20) HH2 TRP 72 - HG LEU 86 poor 15 44 35 - 3.9-7.8 H ILE 100 - HG2 ARG 103 far 2 93 3 - 4.6-7.3 HZ2 TRP 72 - HG LEU 86 far 1 60 3 - 3.4-8.6 H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.6-9.4 QE PHE 47 - HG LEU 86 far 0 63 0 - 5.6-8.9 H ARG 103 - HG2 ARG 123 far 0 78 0 - 8.0-11.4 Violated in 14 structures by 0.22 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-3.6 4043/1.8=73, 2.9/1231=68, 1301=61, 612/2.5=50...(18) H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.4-8.2 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.4-11.8 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.8-10.6 H ALA 61 - HG2 ARG 123 far 0 62 0 - 8.5-11.7 Violated in 1 structures by 0.01 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=77, 3568/1.8=76, 486/4.3=44, 3562/3.0=39...(24) H ILE 100 - HB3 ARG 103 far 2 100 3 - 4.4-7.1 QE PHE 47 - QB ARG 46 far 0 56 0 - 6.8-7.8 H TRP 72 - QB ARG 46 far 0 55 0 - 7.2-9.0 H GLU 67 - QB ARG 46 far 0 29 0 - 8.3-11.0 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 100 2.3-3.9 4.3=79, 3569/1.8=75, 486/3566=59, 3561/3.3=48...(15) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.2-4.0 4.0=96, 1338/1.8=48, 1339/2.5=46, ~573=34...(10) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.1-9.8 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.7-9.1 H ARG 124 - HB3 ARG 103 far 0 71 0 - 7.5-9.2 H GLU 41 - QB ARG 46 far 0 53 0 - 7.8-9.5 H ARG 70 - QB ARG 46 far 0 52 0 - 8.2-10.2 H LEU 73 - QB ARG 46 far 0 52 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.5 4.0=70, 3566/1.8=70, 486/3569=44, 3564/448=39...(24) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.6-6.8 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.2-3.0 4.3=80, 486/3568=61, 3567/1.8=60, 3561/3.3=49...(16) H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.1-8.5 H ARG 124 - HB2 ARG 103 far 0 71 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.8-4.9 3578/2.3=91, 5.4=76, 3.0/3572=62, ~486=49...(17) HA LEU 118 - HA VAL 104 far 7 73 10 - 4.9-6.8 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-5.6 488=100, 1.7/489=97, 2.3/3588=88, 512/3.6=69...(14) HZ PHE 92 - HA VAL 104 far 0 99 0 - 7.6-9.6 QD PHE 92 - HA VAL 104 far 0 87 0 - 8.2-9.6 Violated in 1 structures by 0.01 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.1-5.3 486/3.0=97, 495/3.6=76, 3.0/3570=73, 5.8=68...(17) H ILE 100 - HA VAL 104 far 0 100 0 - 8.4-9.0 Violated in 20 structures by 0.08 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.2 489=100, 1.7/488=81, 2.3/3588=69, 1239/3586=40...(15) H GLN 107 + HA VAL 104 OK 80 81 100 99 2.9-3.6 528=68, 4.4/3588=47, 1235/2.3=45, 509/3.6=40...(12) H SER 111 - HA VAL 104 far 0 60 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.5-2.9 728=97, 726/1.9=47, 494/3577=47, 725/3589=31...(13) H GLY 121 - HB VAL 104 far 0 97 0 - 7.1-8.4 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.4-9.8 H ARG 124 - HB VAL 104 far 0 71 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.7-4.2 1219/1.9=88, 637/728=75, 4.4=70, ~3601=39...(14) H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.6-10.4 Violated in 19 structures by 0.18 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.4-4.7 4.9=50, 3570/2.3=46, 3.6/726=36, 5.4/1586=29...(27) HA LEU 118 - QQG VAL 104 far 0 73 0 - 5.2-6.2 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.8-6.5 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.6-7.1 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.7-11.2 Violated in 20 structures by 0.68 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.99: QD PHE 92 + QQG VAL 104 OK 95 98 100 97 4.5-5.6 148/3591=76, 2.2/3580=69, 153/3592=53, 1687/1681=21 H LEU 96 + QQG VAL 104 OK 56 99 58 98 4.8-6.0 1188/3591=79, 1189/3592=61, 1183/3596=53, 462/3501=34...(7) HE22 GLN 107 + QQG VAL 104 OK 54 65 83 100 3.7-6.4 ~489=58, 488/2.3=51, ~3588=48, ~1238=38...(14) HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QQG VAL 104 OK 97 100 100 97 3.8-4.9 165/3591=84, 167/3592=65, 2.2/3579=38, 1688/1681=22 QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.5-10.0 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.8-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-1.9 2.9=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.6-5.3 H GLY 121 - QQG VAL 104 far 0 100 0 - 6.1-7.6 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.6-16.2 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.2-3.4 486/2.9=91, 3.0/3578=78, 495/1219=69, 3.6/1586=64...(24) H ILE 100 + QQG VAL 104 OK 94 100 98 97 5.0-5.5 284/3592=47, 234/3591=42, ~737=40, 458/1211=27...(12) QE PHE 47 - QQG VAL 104 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.9-5.3 489/2.3=83, ~488=64, 1239/3593=62, ~3588=55...(18) H GLN 107 + QQG VAL 104 OK 96 96 100 100 3.5-4.1 528/2.3=86, 509/1219=60, 490/5.2=53, 1235=44...(15) H SER 111 + QQG VAL 104 OK 25 83 100 30 5.2-5.8 1263/1681=14, 7.8/3595=9, 8.6/3597=9 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + QQG VAL 104 far 4 89 5 - 5.4-7.2 Violated in 20 structures by 1.70 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 2.9-4.7 3.1/3941=81, 3593/2.3=79, 3.1/3938=68, 1239/489=48...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 + HA VAL 104 far 0 63 0 - 8.5-13.5 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 8.5-19.0 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.5-10.1 Violated in 20 structures by 4.45 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.3 2.3/489=78, 2.3/488=76, 3936/3941=69, 3934/3938=58...(11) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 3.0-4.1 3591/1.9=93, 725/728=50, ~3592=44, 3590/3.0=39...(9) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.1-9.1 Violated in 1 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HA VAL 104 OK 97 100 98 100 5.0-5.8 3591/2.3=100, 3589/3.0=87, 725/3.0=78, 1220/3.6=69...(9) Violated in 16 structures by 0.23 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + QQG VAL 104 OK 97 100 100 97 1.8-2.7 3589/1.9=42, 2.1/3592=37, 725/2.9=28, 1220/1219=24...(20) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.1-4.6 2.1/3591=94, ~3589=52, 167/3580=39, ~725=36...(16) Violated in 14 structures by 0.14 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.32: HB3 LEU 118 + QQG VAL 104 OK 32 92 48 74 3.7-4.9 3586/2.3=28, ~3941=21, ~3938=21, 1239/3584=8...(11) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.5-4.8 Violated in 20 structures by 0.98 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 + QQG VAL 104 OK 34 90 43 88 3.4-4.3 2.9/3596=27, 3.0/3501=20, 3512=19, 3513/3591=17...(16) HB2 ARG 103 - QQG VAL 104 far 8 60 13 - 3.3-4.2 HB2 PRO 109 - QQG VAL 104 far 6 73 8 - 3.3-4.3 QB ARG 123 - QQG VAL 104 far 0 99 0 - 7.0-9.2 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.5-8.3 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 7.8-14.7 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 95 99 98 98 2.9-3.7 1216/1219=51, 2.5/3601=51, 3600=50, 3604/2.9=35...(15) HG2 PRO 109 + QQG VAL 104 OK 60 100 100 60 2.1-3.4 2.3/3597=24, 5.7/3617=18, 6.3/3629=12, 8.6/3639=9...(8) HB2 LEU 118 - QQG VAL 104 poor 19 85 25 88 3.2-4.9 1.8/3593=66, ~3586=23, ~3941=19, ~3938=19...(10) QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.1-6.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.8-6.6 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 5.9-7.4 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.7-8.5 QB GLU 85 - QQG VAL 104 far 0 81 0 - 8.3-9.9 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.9-9.4 QB GLN 59 - QQG VAL 104 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 99 3.1-4.3 3503/3591=51, 3504=50, 656/3501=36, 1.8/4093=34...(16) HG2 GLU 114 - QQG VAL 104 far 2 81 3 - 4.8-7.7 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 6.0-7.8 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.5-8.3 Violated in 5 structures by 0.06 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.96: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.8-2.2 3501=51, 738/2.9=51, 3500/3591=44, 516/1219=41...(21) HD3 PRO 109 + QQG VAL 104 OK 73 83 100 88 1.8-2.4 3.8/3617=49, 4.4/3629=34, 2.3/3595=26, 3598/1.9=18...(10) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.91: HA GLN 101 + HB VAL 104 OK 86 87 100 98 2.6-4.7 738/728=66, 3501/1.9=50, 516/3577=48, 3500/3589=46...(10) HD3 PRO 109 + HB VAL 104 OK 41 83 88 57 3.7-5.2 3597/1.9=40, ~3595=20, 3670/3930=3, 3708/1238=3...(6) HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 12 assignments used, quality = 0.62: HB3 LEU 96 + HG2 GLN 101 OK 62 62 100 100 1.5-3.7 ~4090=32, 1.8/4096=28, 1208/3.4=27, ~4092=23...(37) QG2 ILE 100 - HG2 GLN 101 poor 19 64 30 - 3.3-7.3 QD1 LEU 93 - QG GLN 105 far 2 68 3 - 4.0-7.9 QD1 LEU 93 - HG2 GLN 101 far 1 39 3 - 4.1-6.9 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.3-7.5 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.6-7.4 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.8-9.0 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.9-8.2 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.1-8.9 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 6.2-10.4 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.8-8.5 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.9-9.4 Violated in 6 structures by 0.06 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.58: QQG VAL 104 + QB GLN 105 OK 58 60 100 96 2.9-3.7 3.6/1216=52, 4.6=41, 2.9/3604=41, ~3577=24...(14) QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.0-8.5 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.3-7.9 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.0-8.7 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.1-9.1 Violated in 18 structures by 0.10 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 105 OK 99 100 100 99 2.8-3.2 1219/3.0=59, 4.3=55, 3595/2.5=37, 3639/3638=34...(19) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 6.3-8.5 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.1-8.9 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 8.1-10.3 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.88: H VAL 104 + QB GLN 105 OK 88 89 100 100 4.3-4.8 494/1216=79, 2.9/3600=77, ~3601=39, 6.2=32...(13) Violated in 20 structures by 0.24 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.0-3.6 1215=97, 1216/2.1=85, 3.0/460=64, 513/1588=29...(11) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.85: QG GLN 105 + QA GLY 106 OK 85 87 100 98 2.9-5.4 5.3=80, 1215/5.3=56, 460/4.5=53, 2.1/461=26...(6) HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.7-8.6 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.4-12.6 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 9.4-10.8 Violated in 18 structures by 0.22 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 12 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.8-5.1 4003=99, 1324/2.5=94, 1318/2.5=82, ~3995=67...(22) HB3 ARG 103 - QA GLY 106 far 9 73 13 - 5.6-7.1 HB3 GLU 125 - QA GLY 121 poor 8 69 55 21 4.1-9.4 1337/8.3=14, 563/4.3=6, 4000/5.4=1 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.3-6.9 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.5-7.1 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.9-9.0 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.9-9.9 HB VAL 104 - QA GLY 121 far 0 43 0 - 8.0-9.1 HG LEU 122 - QA GLY 106 far 0 99 0 - 8.1-10.7 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.6-9.4 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 9.6-11.6 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 9.7-14.3 Violated in 7 structures by 0.05 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.6 5.4=97, 1327/2.5=94, ~1326=87, 3.0/4003=84...(19) HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.4-9.7 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 8.1-10.4 Violated in 20 structures by 0.21 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 10 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.8-5.1 5.6=77, 3601/4.5=67, 1219/5.3=62, ~528=61...(15) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.8-5.4 3995/2.5=93, 2.1/4003=91, 5.5=81, ~1324=79...(24) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.7-5.6 2.1/4003=91, 3991/2.5=88, 5.5=81, ~1324=79...(27) QG2 ILE 100 - QA GLY 121 poor 16 55 30 - 5.4-7.0 QD1 ILE 100 - QA GLY 121 far 11 70 15 - 5.4-8.0 QD1 LEU 122 - QA GLY 106 far 9 95 10 - 5.4-7.8 QD2 LEU 122 - QA GLY 106 far 9 93 10 - 5.9-8.7 QQG VAL 104 - QA GLY 121 far 0 65 0 - 6.7-8.0 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.6-8.7 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.5=100 HE21 GLN 107 + QA GLY 106 OK 84 87 98 99 2.6-5.0 506=68, 1.7/503=66, ~1232=48, 508/4.3=39...(12) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 7.0-9.5 H GLN 107 - QA GLY 121 far 0 69 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.7-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 8.7-11.9 H LEU 122 - QA GLY 106 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 poor 16 39 88 48 3.4-6.1 591/5.9=14, 7.6/3608=11, 3079/5.5=10, 8.3/4003=9...(8) H VAL 104 - QA GLY 106 far 0 98 0 - 5.5-6.1 H VAL 104 - QA GLY 121 far 0 66 0 - 8.6-9.5 H ALA 115 - QA GLY 121 far 0 37 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.3-4.7 597/2.5=96, 594/2.5=79, 5.5=74, 1494/5.4=56...(13) Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 97 99 98 100 1.9-3.9 3935=99, 2.1/3933=70, 3936/2.1=66, ~3934=39...(18) QD2 LEU 118 + QB GLN 107 OK 92 97 95 100 2.3-4.5 3933=97, 2.1/3935=74, 3934/2.1=64, ~3936=39...(14) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.5-8.1 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 5.9-8.5 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.5-11.8 Violated in 2 structures by 0.03 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.65: HD3 PRO 109 + QB GLN 107 OK 65 73 98 91 2.3-5.5 529/3.2=67, 6.9=34, 3.8/468=24, 3670/3933=18...(7) Violated in 5 structures by 0.12 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 1 out of 11 assignments used, quality = 0.46: QQG VAL 104 + HA ARG 108 OK 46 57 100 81 2.3-3.3 3639/3635=38, 3629/3.4=36, 3640/3636=29, 3597/3.8=16...(8) QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.0-5.8 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.8-9.5 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 6.4-8.0 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 6.7-11.0 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.1-9.6 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.2-9.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 8.7-10.7 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 8.9-11.8 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 9.0-11.1 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 9.2-11.6 Violated in 2 structures by 0.00 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 96 99 98 100 1.8-3.7 3936=69, 3935/2.1=62, 2.1/3934=54, ~3933=33...(18) QD2 LEU 118 + QG GLN 107 OK 92 97 95 99 2.1-3.9 3934=67, 3933/2.1=57, 2.1/3936=55, ~3935=34...(15) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.4-8.0 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.4-7.7 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 8.8-11.8 Violated in 1 structures by 0.04 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 0 63 0 - 5.9-8.4 Violated in 20 structures by 2.49 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-3.0 3.2=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.8-4.0 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 + QB GLN 107 far 16 89 18 - 5.0-7.3 H GLU 114 + QB GLN 107 far 0 81 0 - 8.3-9.8 Violated in 20 structures by 1.26 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 107 + HA GLN 107 OK 64 85 85 89 2.9-4.6 508=46, 1.7/504=38, ~1232=29, 506/4.3=26...(10) H GLN 107 + HA ARG 108 OK 28 60 50 94 4.1-4.7 491/3.0=59, 529/3.8=38, 1235/3617=29, 1232/6.1=21...(14) HE21 GLN 107 - HA ARG 108 far 0 45 0 - 4.8-8.3 H SER 111 - HA ARG 108 far 0 53 0 - 6.0-6.4 H SER 111 - HA GLN 107 far 0 95 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.2-2.7 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.8-3.7 1232=94, 491/4.4=36, ~506=26, ~503=25...(16) H SER 111 - QG GLN 107 far 0 81 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-3.0 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 10.0-12.8 Violated in 2 structures by 0.02 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 3 assignments used, quality = 0.00: H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.2-10.2 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 9.7-13.0 H PHE 47 + HG3 GLN 64 far 0 63 0 - 10.0-12.8 Violated in 20 structures by 4.97 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.85: QQG VAL 104 + QG ARG 108 OK 85 96 90 99 3.7-4.7 3639/2.5=78, 3640/2.5=68, 3617/3.4=62, 4.3/3632=38...(10) QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.3-10.4 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 8.5-12.1 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 8.8-10.9 Violated in 19 structures by 0.50 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.86: HA GLN 105 + QG ARG 108 OK 86 87 100 99 2.5-4.4 3638/2.5=80, 3637/2.5=71, 4.3/3629=50, 500/4.3=46...(6) HB3 SER 111 - QG ARG 108 far 0 100 0 - 8.0-10.3 QA GLY 127 - QG ARG 108 far 0 73 0 - 9.0-21.1 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.5-11.7 Violated in 6 structures by 0.02 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.3-3.1 3.4=100 HA GLN 107 + QG ARG 108 OK 49 97 70 72 3.8-6.1 5.7=31, 3648/2.5=19, 3647/2.5=13, 7.9/3632=12...(10) HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 1 out of 11 assignments used, quality = 0.88: QQG VAL 104 + HA ARG 108 OK 88 96 100 92 2.3-3.3 3639/3635=52, 3629/3.4=49, 3640/1273=42, 3597/3.8=21...(8) QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.0-5.8 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 5.8-9.5 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.4-8.0 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 6.7-11.0 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.1-9.6 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.2-9.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.7-10.7 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 8.9-11.8 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 9.0-11.1 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.96: HA ARG 108 + HD2 ARG 108 OK 96 100 100 96 1.9-3.3 1273/1.8=66, 3617/3639=62, 1274=59, ~3643=23...(6) HA GLN 107 - HD2 ARG 108 far 0 97 0 - 5.1-6.7 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 1.9-3.5 1273=100, 3635/1.8=87, 3617/3640=65, 3.0/3643=45...(7) HA GLN 107 - HD3 ARG 108 far 10 97 10 - 4.9-7.3 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.72: HA GLN 105 + HD3 ARG 108 OK 72 73 100 98 1.9-3.8 3638/1.8=86, 3632/2.5=59, 4.3/3640=46, 517/519=25 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 9.2-11.9 QA GLY 127 - HD3 ARG 108 far 0 57 0 - 9.9-22.5 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 9.9-12.4 Violated in 1 structures by 0.01 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 1 out of 4 assignments used, quality = 0.65: HA GLN 105 + HD2 ARG 108 OK 65 73 100 89 1.9-3.6 3637/1.8=60, 3632/2.5=46, 4.3/3639=39, 500/6.2=17 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.9-11.7 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 9.1-12.3 HA ILE 100 - HD2 ARG 108 far 0 95 0 - 10.0-11.9 Violated in 2 structures by 0.01 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.73: QQG VAL 104 + HD2 ARG 108 OK 73 96 85 90 3.0-4.8 3640/1.8=56, 3629/2.5=44, 3617/3635=37, 4.3/3638=30...(6) QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 7.4-9.7 QG2 ILE 100 - HD2 ARG 108 far 0 90 0 - 8.0-10.3 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 8.7-11.9 Violated in 19 structures by 0.34 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.94: QQG VAL 104 + HD3 ARG 108 OK 94 96 100 98 3.3-3.9 3639/1.8=86, 3629/2.5=59, 3617/3636=43, 4.3/3637=37...(7) QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 7.1-9.9 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 8.4-10.3 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 8.9-11.9 Violated in 13 structures by 0.06 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.2-3.9 3.5=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 8.6-12.7 Violated in 3 structures by 0.01 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-4.2 3.5=100 HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 108 + HB2 ARG 108 OK 100 100 100 100 3.5-3.8 3.5=100 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.2-10.6 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.3-12.3 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.6-14.3 Violated in 6 structures by 0.03 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 17 96 18 - 4.1-5.2 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 8.6-11.5 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 9.5-13.6 Violated in 20 structures by 1.10 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 9 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 ARG 70 far 2 78 3 - 4.5-9.1 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 4.6-5.4 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 4.9-10.1 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 6.2-8.1 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 6.7-9.7 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 7.1-10.9 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 8.3-11.5 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 9.0-13.0 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 9.9-13.5 Violated in 20 structures by 1.15 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 32 97 43 79 4.1-6.0 6.2=34, 3648/1.8=27, 3633/2.5=25, ~468=13...(9) HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 52 97 68 79 4.2-5.9 6.2=32, 3633/2.5=24, 3647/1.8=18, ~468=12...(12) Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.7-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 6.4-8.0 Violated in 20 structures by 2.23 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD3 ARG 108 far 0 68 0 - 8.1-9.9 Violated in 20 structures by 3.60 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 0 85 0 - 6.3-8.1 Violated in 20 structures by 2.66 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 7.9-9.8 Violated in 20 structures by 4.71 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.69: H ARG 74 + HG2 ARG 70 OK 69 79 88 100 2.7-5.5 995/2.5=81, 2604/1.8=67, 314/3.8=66, 2605/3.0=55...(8) Violated in 14 structures by 0.50 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.8 3.0=100 H GLY 94 - HA ARG 108 far 0 87 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.9-3.1 71=100, 266/2.1=90, ~277=51, 264/2330=48...(6) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.5 3.6=100 H GLN 64 + HA ALA 61 OK 71 74 100 97 3.5-4.0 908/2349=52, 909/2330=51, 907/2329=40, 201/207=40...(11) H LEU 93 - HA ARG 108 far 0 97 0 - 8.8-10.7 H LEU 93 - HA ALA 61 far 0 70 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 100 4.2-5.1 207=84, 931/2330=57, 5.5/2349=44, 203/5.3=43...(11) H CYS 69 - HA ALA 61 far 0 46 0 - 9.7-10.7 Violated in 7 structures by 0.07 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 15 100 15 - 4.2-5.1 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 poor 20 99 25 80 3.9-5.1 4.8=47, 3.9/3706=36, 3643/6.7=11, ~1276=10...(8) HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.6-11.2 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 1.8-3.6 3940/1.8=62, ~3939=38, 3689/3.0=37, 3924/3.6=36...(21) QD2 LEU 118 + HD3 PRO 109 OK 74 100 75 99 3.0-5.3 3939/1.8=57, ~3940=46, 3689/3.0=33, 3685/3.0=27...(20) QD1 LEU 93 + HD3 PRO 109 OK 67 76 95 93 2.8-4.7 3275=51, 3270/2.3=43, 2.1/3276=42, ~3266=35...(9) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 6.6-8.8 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.3-10.2 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.5-4.0 1686/1.8=90, 3686/3.0=83, 1682/2.3=71, ~3887=63...(20) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HD3 PRO 109 far 5 100 5 - 4.7-6.6 HB2 LEU 118 - HD3 PRO 109 far 2 96 3 - 4.6-7.3 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 5.9-7.3 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 9.2-11.9 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 109 far 0 99 0 - 9.0-9.9 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.1-10.0 Violated in 20 structures by 4.91 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.2-4.0 1686=93, 3686/3.0=84, 3671/1.8=81, 1682/2.3=72...(18) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 6 assignments used, quality = 0.97: QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 1.8-3.6 3940=63, 2.1/3939=41, 3689/3.0=36, 3924/3.6=35...(21) QD2 LEU 118 + HD2 PRO 109 OK 62 100 63 99 3.0-5.2 2.1/3940=53, 3939=47, 3689/3.0=33, 3685/3.0=27...(21) QD1 LEU 93 + HD2 PRO 109 OK 55 76 80 91 2.4-5.2 3275/1.8=48, 3270/2.3=42, ~3276=40, ~3266=35...(8) QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 6.7-9.1 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.1-10.1 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.6-7.1 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.8-6.4 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.7-7.2 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 9.5-11.9 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 8.8-10.0 HA ALA 102 + HD2 PRO 109 far 0 99 0 - 9.0-9.9 Violated in 20 structures by 4.93 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 + HG3 PRO 109 OK 76 100 88 87 3.4-5.1 477/2.3=31, 3856/3.8=29, 3857/1262=23, 4.0/3698=23...(11) HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.6-7.4 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 7.4-10.3 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 7.5-8.9 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 1.9-3.8 3940/2.3=50, 3689/2.3=39, 3942/3887=34, 3685/2.3=31...(20) QD1 LEU 93 + HG3 PRO 109 OK 73 76 100 96 2.2-3.9 3270=59, 2.1/3266=56, 3275/2.3=39, ~3276=31...(11) QD2 LEU 118 + HG3 PRO 109 OK 62 100 63 99 2.8-5.6 3939/2.3=46, 3689/2.3=36, ~3940=35, 3937/3887=34...(20) QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.2-9.4 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.7-9.2 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.85: QD1 LEU 118 + HB3 PRO 109 OK 64 65 100 98 3.1-4.1 3689/1.8=47, 3940/3.0=36, 3924/2.3=36, ~3939=26...(18) QD2 LEU 118 + HB3 PRO 109 OK 58 97 60 99 3.2-6.2 3689/1.8=43, 3939/3.0=43, ~3924=34, ~3940=30...(20) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.0-8.9 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.1-10.1 Violated in 4 structures by 0.02 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 2.0-3.3 2.9/1283=66, 1682/2.3=57, 1686/3.0=52, 3671/3.0=44...(18) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 9 assignments used, quality = 0.80: QD1 LEU 118 + HB2 PRO 109 OK 58 65 100 89 1.8-3.0 3685/1.8=25, 3940/3.0=23, 3924/2.3=22, 3681/2.3=16...(19) QD2 LEU 118 + HB2 PRO 109 OK 53 97 60 91 1.9-5.1 3939/3.0=26, 3685/1.8=22, ~3924=20, ~3940=17...(20) QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 5.6-14.5 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 6.1-13.9 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 6.4-16.8 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.4-9.3 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 7.9-16.0 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.2-9.9 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.4-9.4 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.5-6.9 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 8.7-19.2 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 9.7-12.0 Violated in 20 structures by 2.84 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 8.0-8.6 Violated in 20 structures by 3.33 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 103 + HB3 PRO 126 far 0 94 0 - 5.4-17.0 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 5.6-16.4 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.3-7.1 HA GLU 99 + HB3 PRO 126 far 0 76 0 - 6.9-17.3 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.9-11.3 Violated in 20 structures by 2.70 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 99 3.6-3.6 560=93, 3.0/3711=38, 537/553=37, 540/573=18...(13) H GLU 113 - HA PRO 109 far 0 100 0 - 7.7-8.6 Violated in 20 structures by 0.28 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.93: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.8-3.1 3.9=100 H GLU 113 + HB3 PRO 109 OK 54 98 58 96 5.5-6.1 543/1283=64, 550/3740=51, 1270/3686=42, 7.6/1261=28...(7) Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.8-4.0 3.9=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.0-4.4 2.9/3887=81, 3703/2.3=80, 3704/2.3=76, 2.9/1682=66...(22) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.7-8.3 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 5 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 6.5-8.4 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.0-8.1 H ARG 124 + HG3 PRO 97 far 0 69 0 - 8.1-12.0 H GLY 121 + HG2 PRO 109 far 0 97 0 - 8.9-11.1 H GLY 121 + HG3 PRO 97 far 0 95 0 - 9.9-11.5 Violated in 20 structures by 2.04 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-2.3 1261=100, 553/2.3=92, 1262/2.3=82, 3702/1.8=80...(16) HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 6.9-10.2 H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.3-3.0 1283=89, 3704/1.8=78, 2.9/3686=71, 573/2.3=67...(20) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.0 1261/1.8=97, 553/2.3=92, 1262/2.3=82, 537/3.9=79...(13) HE21 GLN 107 - HB2 PRO 109 far 3 65 5 - 5.4-8.6 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 6.4-18.9 H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.6-7.4 H GLN 107 - HB3 PRO 126 far 0 98 0 - 9.8-20.2 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.3-3.0 1283=89, 3704/1.8=78, 2.9/3686=71, 573/2.3=67...(20) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 3.0-3.8 1283/1.8=74, 573/2.3=46, 3698/2.3=37, 1282/2.3=35...(19) H GLY 128 - HB3 PRO 126 poor 18 78 38 62 2.4-5.5 3152/1.8=50, 6.5=18, ~586=5, ~1066=4 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.3-14.8 H VAL 104 - HB3 PRO 126 far 0 97 0 - 7.6-17.3 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.9-8.9 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.8-9.7 H GLY 128 - HB2 PRO 109 far 0 83 0 - 9.4-24.7 Violated in 4 structures by 0.01 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 2.5-3.5 4.8=85, 1247/2.3=65, 491/7.9=19, 1251/3939=17...(9) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 4.3-5.7 529/1.8=98, 491/3706=78, ~3616=59, 7.9=33...(9) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.5-5.6 1261/3.0=88, 1262/2.3=88, 553/3.6=82, 3702/3.0=77...(12) HE21 GLN 107 + HD2 PRO 109 OK 43 85 58 88 4.2-7.9 6.5/3706=44, 508/6.8=35, 3915/3939=29, 506/8.4=23...(7) Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.1-5.6 529=97, 491/4.8=75, 3.2/3616=58, 3707/1.8=34...(9) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.7-5.5 1261/3.0=88, 1262/2.3=88, 553/3.6=82, 3702/3.0=77...(13) HE21 GLN 107 + HD3 PRO 109 OK 50 85 63 94 3.5-8.2 4.0/3616=51, 6.7/529=43, 508/6.8=35, 506/8.4=23...(10) Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.5-3.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + HA3 GLY 110 OK 97 100 100 97 4.6-4.6 3693/3.0=77, 553/3.5=54, 5.3=48, 3856/3712=23...(8) Violated in 20 structures by 0.41 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 6 assignments used, quality = 0.91: QB GLU 114 + HA3 GLY 110 OK 88 89 100 99 4.8-5.3 3857/3.5=78, 3856/3711=62, ~1252=48, 1254/3.0=42...(8) HG2 PRO 109 + HA3 GLY 110 OK 29 98 30 98 4.7-6.3 3.8/3711=76, 6.0=71, 1254/3.0=43, ~1256=35...(7) QB GLU 85 - HA3 GLY 110 far 0 68 0 - 6.2-8.9 HB2 LEU 118 - HA3 GLY 110 far 0 73 0 - 9.4-11.5 QB GLN 105 - HA3 GLY 110 far 0 100 0 - 9.7-11.4 HB2 PRO 112 - HA3 GLY 110 far 0 100 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA3 GLY 110 OK 92 93 100 99 3.5-4.6 3715/1.8=77, 1264/3.5=73, 3737/5.3=48, 1258/3.0=36...(7) QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + HA3 GLY 110 OK 100 100 100 100 4.5-4.6 5.1=100 HB3 PRO 112 - HA3 GLY 110 far 0 89 0 - 8.9-9.2 HB3 GLU 113 - HA3 GLY 110 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA2 GLY 110 OK 92 93 100 99 2.3-3.3 3713/1.8=81, 1264/3.5=74, 3737/5.3=49, 1258/3.0=37...(7) QD2 LEU 93 - HA2 GLY 110 far 7 100 8 - 5.1-7.2 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 110 + HA2 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.1-3.3 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA3 GLY 110 OK 100 100 100 100 2.9-2.9 3.0=100 H GLU 113 - HA3 GLY 110 far 0 99 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.3-3.4 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA2 GLY 110 OK 96 96 100 100 2.3-2.4 3.0=100 H GLU 113 - HA2 GLY 110 far 0 100 0 - 7.9-8.4 H VAL 88 - HA2 GLY 110 far 0 60 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 110 - HB3 SER 111 far 0 60 0 - 5.0-5.2 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.70: HA3 GLY 110 + HB3 SER 111 OK 70 76 100 92 4.1-4.3 3.5/557=51, 5.9=29, 5.1/3739=27, 3.0/3725=22...(11) HA GLU 81 - HB3 SER 111 far 0 98 0 - 7.7-11.9 Violated in 20 structures by 0.32 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 4.1-4.6 550/1.8=93, 545/2.9=67, 549/3733=66, 548=44...(13) H GLY 110 + HB3 SER 111 OK 95 96 100 100 4.9-5.3 3.0/3722=79, 537/557=73, 559/2.9=54, 3.9/3739=52...(11) H VAL 88 - HB3 SER 111 far 0 60 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.7-5.6 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.2-4.1 1.8/3734=76, 4.6=68, ~3733=53, ~3732=43...(11) HA3 GLY 110 - HB2 SER 111 far 0 90 0 - 5.2-5.7 HA GLU 81 - HB2 SER 111 far 0 100 0 - 6.5-10.2 Violated in 4 structures by 0.02 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 2.9=100 HA2 GLY 110 - HA SER 111 far 0 60 0 - 4.5-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77, 3762/2.9=43, 2.3/3767=43...(15) HA3 GLY 110 + HA SER 111 OK 93 100 100 93 4.6-4.6 5.3=36, 3713/3737=35, 3.0/559=31, 3722/2.9=31...(10) HA GLU 81 - HA SER 111 far 0 93 0 - 6.8-11.0 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.6-2.9 2.9=100 HA PRO 112 + HA SER 111 OK 94 98 100 96 4.4-4.4 3.6/3732=50, 4.8=46, 3.6/545=38, 3.8/3767=33...(10) HA PHE 92 - HA SER 111 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.4-2.5 3.8=88, 3733/2.9=48, 3734/2.9=48, 2.3/3767=39...(15) Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 3.5-3.8 3763/1.8=69, 4.6=65, 3732/2.9=64, ~3728=51...(15) Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-2.8 3763=87, 1.8/3728=75, 3732/2.9=65, 3733/1.8=61...(11) Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.3-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.4-3.8 550=100, 545/2.9=62, 549/3763=58, 548/1.8=43...(11) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.8-6.3 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 89 + HA SER 111 OK 91 92 100 99 1.8-4.0 3193=76, 1264/2.9=60, 3753/3.8=36, 3775/3732=36...(8) QD2 LEU 93 - HA SER 111 far 2 100 3 - 4.7-7.6 Violated in 9 structures by 0.03 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 3 out of 5 assignments used, quality = 0.95: QB GLU 114 + HB3 SER 111 OK 91 95 100 96 2.8-4.1 3857/557=77, ~572=37, 3712/3722=33, 6.1/3725=22...(8) HG2 PRO 109 + HB3 SER 111 OK 27 100 28 98 5.2-7.1 2.3/3739=82, ~3740=60, 6.0/3722=49, 7.8/557=29...(6) QB GLU 85 + HB3 SER 111 OK 23 78 93 32 4.1-6.1 3043/7.4=24, 3784/6.7=10 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 7.0-7.2 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.94: HB3 PRO 109 + HB3 SER 111 OK 94 99 100 95 3.9-4.6 1261/557=69, 5.1/3722=52, 3740/1.8=42, 3.9/3725=28...(6) HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 6.0-6.7 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.81: HB3 PRO 109 + HB2 SER 111 OK 81 92 100 89 4.2-5.7 1261/554=70, 3739/1.8=47, 3694/550=20, ~3738=10 QB ARG 66 - HB2 SER 111 far 0 97 0 - 8.8-9.9 Violated in 11 structures by 0.30 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.93: HB2 LEU 89 + HA PRO 112 OK 93 100 95 98 3.9-5.8 3.1/3744=88, ~3793=36, 3758/3.6=35, 5.7/3743=28...(7) HG3 GLU 114 - HA PRO 112 far 0 100 0 - 6.6-7.5 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.0-9.3 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 7.8-9.3 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 7.9-9.4 Violated in 15 structures by 0.35 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 115 + HA PRO 112 OK 98 100 100 98 2.6-3.1 1680/3744=55, 1688/111=45, 2.9/3804=43, 1678/3746=30...(16) HG LEU 62 - HA PRO 112 poor 20 99 20 - 3.3-5.4 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.97: QG1 VAL 88 + HA PRO 112 OK 95 100 95 100 3.6-4.3 3796/2.3=80, 3794/2.3=79, 3777/1052=63, 2262/3746=61...(12) QD1 LEU 93 + HA PRO 112 OK 49 60 90 90 2.8-6.0 3279=59, 3299/3804=24, 2.1/3278=19, 3296/108=15...(11) QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.2-6.7 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.6-7.9 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.0-9.5 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.1-10.1 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.3-10.7 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.88: QD2 LEU 89 + HA PRO 112 OK 88 90 100 97 1.9-2.5 1680/3742=47, 3776/1052=41, 3793/2.3=36, 1287/3804=31...(14) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.0-6.4 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.4-9.8 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 2.5-3.7 3792/2.3=81, 2.1/3746=77, 3791/2.3=76, ~2266=58...(23) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 2.4-3.2 2266/2.3=86, 3751/2.3=71, 2.1/3745=70, 166/111=61...(25) QD1 LEU 73 - HA PRO 112 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 3.5-4.0 2266/2.3=82, 2262/3777=67, 3751/2.3=66, 2.1/3748=63...(18) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 6.8-10.6 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 62 + HG3 PRO 112 OK 79 85 93 100 3.3-5.5 2.1/3747=83, 3792/2.3=83, 3791/2.3=78, 3750/1.8=64...(16) Violated in 10 structures by 0.29 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.3-4.0 2266/2.3=95, 3747/1.8=93, 3751/2.3=84, 2262/3789=74...(19) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 6.8-10.3 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.7-5.9 3792/2.3=91, 3791/2.3=90, 3748/1.8=89, 2.1/3749=81...(16) Violated in 9 structures by 0.22 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 1.9-2.9 2266/1.8=93, 2.1/3791=76, 3747/2.3=73, 3746/2.3=70...(23) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.8-2.1 2266=100, 2.1/3792=70, 3751/1.8=66, 3747/2.3=63...(22) QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 8.4-11.5 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 2.0-4.5 3775/1.8=74, ~3776=62, 3737/3.8=60, 3.1/3758=53...(17) QD2 LEU 93 - HD3 PRO 112 poor 20 99 20 - 4.4-8.2 Violated in 1 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.6-3.6 1.8/3758=81, 3.1/3753=76, 3774/1.8=76, ~3776=60...(13) HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 6.7-8.3 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 6.9-9.3 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 6.5-10.2 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 6.8-8.9 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.3-10.4 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.4-6.8 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.3-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 9.0-10.5 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.7-3.6 1.8/3754=70, 3.1/3753=68, ~3787=59, ~3774=52...(14) HG3 GLU 85 - HD3 PRO 112 lone 7 60 85 14 4.5-5.7 ~3784=14 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: HB3 PRO 58 + HD3 PRO 112 far 0 73 0 - 9.5-11.5 Violated in 20 structures by 6.43 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 81 - HD2 PRO 112 far 2 76 3 - 4.5-8.9 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA3 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 8.1-9.6 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 8.5-10.1 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.2-4.1 4.6=91, 3734/1.8=86, ~3733=64, ~3732=52...(11) HA2 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.3-6.6 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-2.8 3734=99, 1.8/3733=80, 3728/1.8=80, 2.9/3732=72...(11) HA2 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.4-2.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-4.6 3732/2.3=86, 3767/1.8=68, 5.7=65, 4.8/1052=59...(15) Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.6 3732/2.3=95, 3766/1.8=65, 5.7=62, ~3733=51...(14) Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 3.5-3.8 3733=96, 1.8/3734=79, 2.9/3732=71, ~3728=56...(15) HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 9.1-12.4 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.4-10.3 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 4.5-4.8 3733/1.8=79, 4.6=74, 1.8/3762=69, ~3734=56...(14) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.0-9.1 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HB2 GLU 113 + HD2 PRO 112 OK 60 65 100 91 4.3-4.9 1268/549=72, ~3780=20, ~3801=17, 8.2=16...(9) Violated in 14 structures by 0.11 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 6.4-10.8 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.4-10.0 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.8-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.4 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 9.6-13.6 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.2-5.1 3754/1.8=82, 3.1/3775=77, ~3758=65, ~3776=63...(9) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 6.7-8.4 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.5-9.7 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 89 + HD2 PRO 112 OK 65 68 95 100 3.1-5.6 3753/1.8=82, ~3776=66, 3737/3732=66, 1264/4.8=55...(13) QD2 LEU 93 - HD2 PRO 112 far 2 99 3 - 5.5-9.0 Violated in 13 structures by 0.49 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 poor 20 90 23 96 3.7-5.0 3744/1052=40, 3793/2.3=35, ~3753=25, ~3775=24...(14) QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.5-8.1 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 5.6-7.3 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 6.0-8.6 Violated in 20 structures by 1.01 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.4-3.7 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2.1/3778=54...(12) QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.6-7.9 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.7-8.8 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.6-9.8 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.7-10.7 Violated in 1 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.64: QG2 VAL 88 + HG3 PRO 112 OK 64 99 65 100 1.8-5.5 3149/1.8=91, 2.1/3777=86, ~3789=52, ~3796=49...(10) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.5-9.7 Violated in 19 structures by 0.76 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 poor 14 63 23 - 3.8-7.0 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 6.5-8.1 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 7.6-10.2 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 7.7-10.3 Violated in 15 structures by 1.36 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG3 PRO 112 OK 79 96 85 97 4.2-5.9 2.9/3814=40, 3836/3747=30, 3837/3748=30, 3801/2.3=28...(14) HA GLU 81 - HG3 PRO 112 far 11 76 15 - 3.5-7.6 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 6.1-7.7 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 6.3-8.1 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 7.6-12.1 HA3 GLY 110 - HG3 PRO 112 far 0 98 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 81 - HG2 PRO 112 poor 15 76 20 - 3.3-7.3 HA GLU 113 - HG2 PRO 112 far 14 96 15 - 4.2-5.9 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 6.0-7.6 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 6.0-7.8 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 7.8-11.7 HA3 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 + HG2 PRO 112 OK 31 81 100 38 2.0-3.9 3043/5.0=20, 3033/3789=19, 3738/6.7=2, ~3758=2 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.4-7.9 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.3-9.6 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.8-11.1 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 9.1-12.5 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 9.4-11.6 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 5.1-7.1 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.5-8.5 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 7.9-12.2 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 4.7-9.7 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.2-11.1 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 6.7-9.9 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 89 + HG2 PRO 112 OK 70 71 100 99 3.1-5.0 ~3776=51, 4.0/3811=48, ~3758=43, 5.7/3149=39...(13) HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 5.4-7.9 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.0-10.0 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 7.7-9.7 Violated in 3 structures by 0.10 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 2.9-5.3 3149=99, 3778/1.8=94, 2.1/3789=90, ~3777=76...(12) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.7-9.9 Violated in 1 structures by 0.02 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.8-4.1 3777/1.8=90, 2.1/3149=88, 3796/2.3=77, 3794/2.3=76...(14) QD2 LEU 86 - HG2 PRO 112 far 2 90 3 - 5.1-7.5 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 5.7-8.4 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.7-11.2 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 87 + HG2 PRO 112 far 11 60 18 - 5.1-8.4 QD1 LEU 65 + HG2 PRO 112 far 7 92 8 - 5.3-7.1 QD2 LEU 93 + HG2 PRO 112 far 3 60 5 - 5.3-9.3 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 5.5-8.4 HG LEU 73 + HG2 PRO 112 far 0 76 0 - 9.6-13.0 Violated in 20 structures by 0.52 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 2.9-4.3 3792/1.8=79, 2.1/3751=69, 3745/2.3=62, 3748/2.3=60...(20) Violated in 5 structures by 0.04 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 1.9-3.7 2.1/2266=81, 3791/1.8=69, 3745/2.3=58, 3748/2.3=56...(20) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.93: QD2 LEU 89 + HB2 PRO 112 OK 90 90 100 100 3.6-4.5 3776/2.3=84, 3744/2.3=83, 3795/1.8=40, ~3753=33...(15) QD1 LEU 65 + HB2 PRO 112 OK 29 100 38 76 4.2-5.6 2361/2266=56, 3795/1.8=30, 2395/152=22 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 5.9-11.4 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.1-9.2 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 6.5-9.1 Violated in 2 structures by 0.01 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.9-2.9 3796/1.8=76, 3777/2.3=74, 2262/2266=63, 3789/2.3=61...(14) QD1 LEU 93 - HB2 PRO 112 far 2 60 3 - 4.8-8.2 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.1-8.6 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.2-8.8 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.4-9.8 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.7-11.5 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 2.3-3.5 3776/2.3=89, 3744/2.3=89, 3793/1.8=63, ~3753=37...(17) QD1 LEU 65 + HB3 PRO 112 OK 69 100 80 87 3.9-5.6 2361/3751=48, 2401/1166=48, 2395/144=31, 3793/1.8=20 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.5-8.2 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.7-2.6 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 2262/3751=49...(15) QD1 LEU 93 - HB3 PRO 112 far 8 60 13 - 4.0-7.1 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.4-7.8 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.1-8.7 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.5-9.7 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.9-11.9 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 6.5-10.2 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 8.0-11.3 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 8.8-10.7 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 5.5-9.7 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.8-6.1 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.0-11.6 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.2-10.2 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 6.3-7.7 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.5-8.1 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 - HB3 PRO 112 poor 15 60 25 - 4.6-6.3 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 5.6-9.0 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 6.7-8.1 HA3 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.9-9.2 HA2 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.6-11.2 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 95 96 100 99 4.0-4.1 5.2=46, 3836/2266=42, 3837/3792=41, 3780/2.3=33...(14) HA LEU 62 - HB2 PRO 112 poor 15 60 25 - 4.1-5.6 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 5.0-8.6 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 6.3-7.7 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 9.1-13.3 HA3 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.2-4.5 535/3.6=85, 534/3804=76, 1279/3744=69, 5.8/3742=54...(16) H LEU 118 - HA PRO 112 far 0 90 0 - 7.6-8.4 H ALA 61 - HA PRO 112 far 0 63 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: H ALA 115 + HA PRO 112 OK 98 98 100 100 3.5-3.9 2.9/3742=77, 1287/3744=66, 543/3.6=50, 534/3803=44...(13) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.93: H ALA 116 + HA PRO 112 OK 80 81 100 100 3.8-4.5 3.7/3742=69, 565/3804=54, 979/3744=49, 544/3.6=44...(12) H LEU 89 + HA PRO 112 OK 65 85 78 99 4.7-5.5 4.8/3744=54, 1129/3.8=51, 3813/1052=49, 4.0/3741=47...(9) Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HB2 PRO 112 OK 99 99 100 100 5.1-5.5 535/3.9=85, 3803/2.3=57, 1279/3793=50, 6.8=46...(12) H ALA 43 - HB3 PRO 38 poor 6 59 38 25 4.6-9.1 740/8.3=19, 695/8.6=6 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 6.2-18.1 H GLN 82 - HB2 PRO 112 far 0 93 0 - 7.9-10.9 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.1-10.1 Violated in 16 structures by 0.09 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.0-4.2 3.9=100 H VAL 88 - HB3 PRO 112 far 11 89 13 - 5.0-5.9 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.5-3.6 3.6=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.5-6.7 H VAL 88 - HA PRO 112 far 0 89 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.1-3.5 3.9=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.0-7.2 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 2.8-5.5 470/2.3=79, 3813/1.8=76, 1138/3149=66, 1129=60...(10) H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.4-7.6 Violated in 2 structures by 0.05 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.98: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 2.2-4.0 549/2.3=84, 5.0=81, 3814/1.8=80, 2316/3749=45...(18) H VAL 88 + HG2 PRO 112 OK 73 89 83 99 4.5-7.0 1121/3149=71, 3.9/3789=60, 365/3811=51, 1116=43...(8) H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.92: H LEU 89 + HG3 PRO 112 OK 92 97 95 100 3.2-5.5 1129/1.8=89, 470/2.3=67, 3166/3777=64, 4.8/3776=58...(8) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.1-7.6 Violated in 16 structures by 0.42 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.1-4.0 549/2.3=84, 5.0=80, 3.6/1052=71, 2316/3747=51...(18) H VAL 88 - HG3 PRO 112 far 13 89 15 - 5.2-7.1 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3814/2.3=79, 1268/3771=67, 550/3734=63...(15) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.5-7.8 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.97: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.9 549/1.8=93, 3814/2.3=82, 5.6=75, 545/3.8=62...(15) H VAL 88 + HD3 PRO 112 OK 60 89 70 97 5.2-6.5 1116/2.3=48, ~3139=42, 4.7/470=40, 405/411=31...(8) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 3.0-4.8 3819/1.8=76, 535/1266=57, 5.4=51, 1280/3.0=48...(13) H GLU 85 - HG2 GLU 113 far 0 60 0 - 6.0-8.6 H GLN 82 - HG2 GLU 113 far 0 99 0 - 6.3-10.4 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.9-10.5 Violated in 13 structures by 0.19 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.9-3.1 1266=86, 1267/1.8=81, 1269/3.0=72, 1268/3.0=71...(20) H GLY 110 - HG2 GLU 113 far 0 73 0 - 7.9-10.6 H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 2.0-5.0 3817/1.8=79, 3.6/1431=72, 536/1267=66, 4.6/3851=59...(12) H GLN 82 - HG3 GLU 113 far 0 99 0 - 5.5-11.2 H GLU 85 - HG3 GLU 113 far 0 60 0 - 6.2-9.8 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.7-10.6 Violated in 9 structures by 0.14 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.4 1267=100, 1266/1.8=84, 1269/3.0=78, 1268/3.0=77...(19) H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.4-10.9 H VAL 88 - HG3 GLU 113 far 0 68 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 2.9=100 H VAL 88 - HA ARG 66 far 1 46 3 - 4.4-6.5 H GLU 113 - HA ARG 66 far 0 49 0 - 8.6-10.4 H GLY 110 - HA GLU 113 far 0 73 0 - 9.2-9.5 H VAL 88 - HA GLU 113 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.7-7.8 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.6-10.4 H GLN 82 - HA ARG 66 far 0 49 0 - 7.6-9.5 H GLN 82 - HA GLU 113 far 0 93 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.69: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 30 34 93 95 3.9-5.5 316/3844=39, 2762/3845=33, 311/2541=33, 312/2546=25...(14) HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.0-11.7 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.0-10.6 QE PHE 47 - HA GLU 113 far 0 71 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.89: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.6-3.9 2.9/3842=73, 565/567=50, 975=41, 544/2.9=41...(15) H LEU 68 + HA ARG 66 OK 43 49 95 91 4.1-5.1 217/3.6=62, 973/5.5=34, 6.9=21, 2477/7.0=18...(9) H LEU 89 - HA ARG 66 far 0 43 0 - 6.4-7.8 H LEU 89 - HA GLU 113 far 0 85 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 6.1-8.8 H GLU 81 - HA GLU 113 far 0 76 0 - 8.2-12.5 H ARG 66 - HA GLU 113 far 0 98 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 10 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 74 76 100 98 3.5-3.9 4.6=55, 536/1269=47, 3817/3.0=46, 3819/3850=45...(11) H GLN 82 + HB3 GLU 81 OK 46 47 100 98 2.7-3.8 1058/3.0=56, 2922/1.8=55, 4.6=55, 335/4.0=47...(11) H GLU 85 - HB3 GLU 81 far 3 33 10 - 4.3-5.9 H GLU 114 - HB3 GLU 81 far 0 30 0 - 5.8-11.7 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.6-8.8 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 8.2-11.7 H GLN 82 - HB3 GLU 113 far 0 100 0 - 8.2-12.0 H GLU 85 - HB3 GLU 113 far 0 83 0 - 9.0-10.9 H GLN 82 - HB2 ARG 74 far 0 75 0 - 9.2-12.0 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.6-3.6 1269=95, 1268/1.8=88, 1267/3850=59, 1266/3.0=56...(20) H GLU 113 - HB3 GLU 81 far 1 46 3 - 4.0-9.4 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.3-10.4 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 92 93 100 98 2.6-4.1 4.6=50, 1280/1.8=49, 3817/3.0=45, 3819/3.0=44...(13) H GLN 82 + HB2 GLU 81 OK 64 65 100 99 2.4-4.4 1062/1.8=77, 1058/3.0=52, 4.6=50, 339/1050=43...(10) H GLU 85 - HB2 GLU 81 poor 7 33 23 - 3.0-5.7 H GLU 114 - HB2 GLU 81 far 0 57 0 - 6.4-11.2 H GLN 82 - HB2 GLU 113 far 0 99 0 - 7.5-11.1 H GLU 85 - HB2 GLU 113 far 0 60 0 - 7.8-9.5 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.9-9.4 Violated in 3 structures by 0.01 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.4-2.9 1269/1.8=84, 4.0=83, 1267/3.0=55, 1266/3.0=52...(20) H GLU 113 - HB2 GLU 81 far 3 57 5 - 4.2-8.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 6.8-10.0 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.6-10.0 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.2-3.6 4.0=92, 1050/1.8=86, 1051/3.0=58, 335/4.6=39...(18) H GLU 81 - HB3 GLU 113 far 0 92 0 - 7.5-12.1 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.0-11.4 H GLU 81 - HB2 ARG 74 far 0 64 0 - 8.5-11.9 H ARG 66 - HB3 GLU 113 far 0 89 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.6-3.7 4.0=91, 3830/1.8=72, 1051/3.0=47, 335/4.6=32...(16) H ARG 66 - HB2 GLU 81 far 0 63 0 - 6.4-11.8 H GLU 81 - HB2 GLU 113 far 0 76 0 - 7.0-11.7 H ARG 66 - HB2 GLU 113 far 0 98 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HG2 GLU 113 OK 96 99 98 100 2.9-5.8 3835/1.8=85, 2276=84, 3837/3.6=75, 2.1/3840=74...(15) Violated in 9 structures by 0.19 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 62 + HG2 GLU 113 OK 92 100 93 100 4.5-6.4 3834/1.8=82, 2.1/3832=82, 2.1/3840=80, 3836/3.6=69...(15) QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 9.4-12.5 Violated in 5 structures by 0.14 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.61: QD2 LEU 62 + HG3 GLU 113 OK 61 95 65 100 4.5-7.1 2.1/3835=85, 2267/1.8=81, ~2276=66, 3836/1431=65...(15) QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 9.4-12.9 Violated in 18 structures by 0.83 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.51: QD1 LEU 62 + HG3 GLU 113 OK 51 89 58 100 3.8-6.8 2276/1.8=73, 3837/1431=66, 2.1/3834=65, 1619/3839=60...(15) Violated in 19 structures by 0.92 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 62 + HA GLU 113 OK 95 100 95 100 3.5-5.2 2.1/3837=79, 1618/1623=62, 2316/2.9=54, 2267/3.6=48...(17) QD2 LEU 62 - HA ARG 66 poor 17 57 30 - 4.7-6.0 QD1 LEU 73 - HA ARG 66 poor 9 54 45 35 4.4-7.8 3148/3844=21, 2997/2431=12, 3115/2431=6 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 8.1-11.4 Violated in 17 structures by 0.46 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 2.1-4.2 1619/1623=65, 2.1/3836=59, 1274/2.9=47, 2276/3.6=45...(20) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.5-8.0 Violated in 3 structures by 0.03 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.79: QB ALA 116 + HG2 GLU 113 OK 79 93 85 100 4.5-5.8 3839/1.8=84, 3842/3.6=81, 1619/3832=60, 1271/1266=55...(7) Violated in 9 structures by 0.36 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.25: QB ALA 116 + HG3 GLU 113 OK 25 100 25 99 4.5-5.9 1623/3.6=76, 3838/1.8=66, 1619/3835=58, 1663/1267=53...(7) Violated in 19 structures by 1.01 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.22: HG LEU 62 + HG2 GLU 113 OK 22 99 23 100 3.8-8.9 2.1/3832=79, 2.1/3833=74, ~3835=65, ~3834=60...(8) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.1-6.9 Violated in 14 structures by 1.87 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 + HG2 GLU 113 far 0 71 0 - 6.5-8.0 QB ALA 63 + HG2 GLU 113 far 0 100 0 - 6.7-10.6 Violated in 20 structures by 2.13 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 100 2.6-2.9 1623=86, 1619/3837=41, 1285/567=35, 1271/2.9=33...(12) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.4-9.9 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 7.2-9.0 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 99 2.0-3.1 2425/2.5=51, 2.1/3845=50, 3144/3.3=45, 944/3.0=44...(13) QG2 VAL 88 - HA GLU 113 far 0 97 0 - 5.5-8.4 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.2-4.3 2.1/3844=86, 3147/2.5=83, 945/3.0=63, 2412/3.3=48...(17) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.1-6.3 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 5.1-7.5 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.3-9.3 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.8-9.0 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.1-8.0 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.3-12.5 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.5-11.0 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 9.9-11.5 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 9.9-12.5 Violated in 9 structures by 0.04 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 4.8-11.1 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 7.6-12.1 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 4.6-9.4 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.6-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 9 22 40 - 2.7-6.2 HG2 GLU 113 - HB3 GLU 81 far 4 44 10 - 3.6-8.3 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.9-9.3 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 6.1-10.4 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 6.8-13.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.2-3.0 3.0=99, 2907/3.0=39, 495/1.8=28, 2913/4.0=22...(9) HG3 GLU 113 - HB3 GLU 81 far 5 45 10 - 2.2-9.1 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 5.7-7.8 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 6.1-11.4 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 6.5-8.6 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.1-8.5 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 9.1-11.5 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 9.9-14.7 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 7 assignments used, quality = 0.99: HB3 GLU 113 + HG3 GLU 113 OK 99 100 100 99 2.4-3.0 3.0=99 HB3 GLU 81 - HG3 GLU 113 far 8 83 10 - 2.2-9.1 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.5-6.9 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 8.3-11.4 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 8.4-11.1 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 8.5-13.2 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=96, 1.8/3850=66, 3.0/1431=41, 1268/1267=29...(9) HB2 GLU 81 - HG3 GLU 113 poor 19 97 20 - 2.1-9.7 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 6.4-11.1 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 8.8-12.3 Violated in 9 structures by 0.02 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 81 - HG2 GLU 113 far 6 83 8 - 3.6-8.3 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.0-5.9 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 7.8-11.9 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 8.0-11.0 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 9.3-13.0 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 12 97 13 - 2.5-8.5 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 6.8-10.6 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 14 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 4.0-4.7 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 5.6-10.6 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 6.4-9.7 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 6.7-8.1 QB ALA 61 - HA GLU 113 far 0 68 0 - 7.3-9.0 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.5-8.4 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 8.3-11.4 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.4-9.3 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.5-12.3 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 9.5-11.9 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.6-11.7 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 16 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 3.8-9.8 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.7-7.3 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.7-9.8 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 4.9-13.0 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 5.6-10.1 HG LEU 122 - QB GLU 99 far 0 49 0 - 5.6-8.2 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.1-6.7 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 7.6-11.9 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 7.7-12.9 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.6-10.2 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.2-11.3 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 9.6-12.7 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 9.8-13.7 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + QB GLU 114 OK 100 100 100 100 2.6-4.0 553/3857=59, 3867/2.5=59, 3862/2.5=56, 573/3859=52...(12) Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.6-3.1 1260=78, 1259/2.5=49, 563/1277=45, 3863/2.5=43...(16) H GLN 107 - QB GLU 114 far 0 98 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.7 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.8-5.6 H GLN 82 - QB GLU 114 far 0 90 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-2.8 4.0=75, 534/1277=62, 1281/2.5=52, 3865/2.5=48...(20) H GLY 121 - QB GLU 114 far 0 83 0 - 8.7-9.8 H VAL 104 - QB GLU 114 far 0 83 0 - 9.3-11.1 H GLY 128 - QB GLU 114 far 0 99 0 - 9.7-22.8 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-4.7 3874/2.5=95, 565/3859=88, 982/5.0=66, 533/1292=59...(12) H LEU 89 - QB GLU 114 far 0 100 0 - 8.4-9.6 H GLN 59 - QB GLU 114 far 0 92 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 4.2-4.9 535/1277=66, 3875/2.5=56, 3871/2.5=52, 543/3859=47...(19) H GLY 110 + QB GLU 114 OK 89 95 95 99 4.1-5.1 537/3857=63, 3693/3856=54, 1254=47, 1252/2.5=45...(13) Violated in 3 structures by 0.01 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.52: HA PRO 109 + HG3 GLU 114 OK 52 100 53 100 2.4-6.3 3867/1.8=83, 3856/2.5=82, 553/3863=60, 573/3865=56...(6) HA PRO 126 - QG GLU 54 far 0 64 0 - 7.4-16.2 Violated in 11 structures by 0.65 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 3.7-5.2 3857/2.5=86, 1259/1.8=85, 563/3864=61, 566/3865=54...(8) H GLN 107 - HG3 GLU 114 far 0 98 0 - 8.7-12.6 Violated in 11 structures by 0.34 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 2.3-4.1 1276/1.8=84, 1277/2.5=82, 3.0/502=68, 534/3865=50...(13) H LEU 118 - HG3 GLU 114 far 2 99 3 - 4.4-7.8 H ARG 123 - QG GLU 54 far 0 60 0 - 5.5-9.2 H GLN 82 - HG3 GLU 114 far 0 89 0 - 9.8-14.6 Violated in 1 structures by 0.01 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 3.1-4.8 1281/1.8=82, 3859/2.5=81, 534/3864=71, 3.6/502=70...(16) H GLY 121 - QG GLU 54 far 0 83 0 - 7.8-11.3 H VAL 104 - QG GLU 54 far 0 83 0 - 9.0-12.5 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.0-12.1 Violated in 18 structures by 0.20 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.88: H GLU 113 + HG3 GLU 114 OK 84 99 85 100 4.1-6.4 3871/1.8=76, 535/3864=73, 3875/502=63, 543/3865=54...(14) H GLY 110 + HG3 GLU 114 OK 21 93 23 99 4.8-7.3 1252/1.8=67, 537/3863=62, 3693/3862=59, 540/3865=41...(7) Violated in 10 structures by 0.10 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + HG2 GLU 114 OK 97 100 98 100 2.5-5.6 3856/2.5=78, 3862/1.8=75, 553/1259=60, 573/3870=54...(6) Violated in 19 structures by 0.44 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.5-4.6 1259=100, 3857/2.5=88, 3863/1.8=81, 541/3869=65...(9) H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.4-12.0 Violated in 1 structures by 0.01 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.8-3.6 1276=74, 1277/2.5=69, 3864/1.8=61, 3.0/504=58...(14) H LEU 118 - HG2 GLU 114 far 0 98 0 - 4.6-8.1 H GLN 82 - HG2 GLU 114 far 0 99 0 - 9.6-14.0 Violated in 1 structures by 0.01 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.9-4.5 1281=92, 3859/2.5=79, 3865/1.8=75, 534/3869=73...(15) H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.2-12.4 H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.7-13.5 Violated in 7 structures by 0.05 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.87: H GLU 113 + HG2 GLU 114 OK 87 95 93 100 3.7-5.7 536/3869=70, 3875/504=64, 3866/1.8=58, 543/3870=50...(14) H GLY 110 - HG2 GLU 114 far 6 76 8 - 3.9-6.6 Violated in 6 structures by 0.10 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 118 - HA GLU 114 far 13 100 13 - 4.2-5.0 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.97: H ALA 116 + HA GLU 114 OK 97 100 100 97 3.7-4.2 565/3.6=53, 962=41, 533/577=38, 3860/2.5=34...(12) H GLN 59 - HA TYR 52 far 0 58 0 - 8.3-8.9 H GLN 59 - HA GLU 114 far 0 92 0 - 9.2-10.6 H GLN 101 - HA TYR 52 far 0 65 0 - 9.5-10.8 Violated in 20 structures by 0.36 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 5.0-5.2 536/3.0=75, 3871/504=55, 543/3.6=52, 544/3874=46...(13) H GLY 110 - HA GLU 114 far 0 76 0 - 7.1-7.7 Violated in 20 structures by 0.74 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 11 assignments used, quality = 0.30: QD1 ILE 100 + QG GLU 54 OK 30 66 68 66 2.7-5.7 249/2191=34, 3485/2190=26, 2729/4028=17, 2731/3.3=13 QG2 ILE 100 - QG GLU 54 far 7 98 8 - 4.2-7.4 QD1 LEU 118 - HG3 GLU 114 far 5 68 8 - 3.2-7.2 QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 4.9-8.7 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.0-9.7 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.5-9.2 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 7.2-12.7 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 8.2-10.0 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 9.1-12.3 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.3-12.3 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.4-12.9 Violated in 16 structures by 0.83 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 7.1-11.5 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.6-10.4 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 8.0-13.9 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 8.5-10.1 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 9.2-12.3 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 9.4-11.8 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.6-9.2 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.3-9.3 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 7.6-12.6 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 118 + HG2 GLU 114 far 5 68 8 - 2.8-7.0 QD2 LEU 118 + HG2 GLU 114 far 0 98 0 - 5.3-8.7 QD1 LEU 93 + HG2 GLU 114 far 0 60 0 - 5.7-8.5 QG1 VAL 88 + HG2 GLU 114 far 0 100 0 - 7.8-8.9 QG2 ILE 100 + HG2 GLU 114 far 0 99 0 - 8.9-12.4 Violated in 19 structures by 1.29 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 7 assignments used, quality = 0.85: QD1 LEU 118 + QB GLU 114 OK 65 68 100 95 3.1-4.6 ~3882=45, 3924/3856=32, ~1278=32, 3942/5.3=28...(12) QD2 LEU 118 + QB GLU 114 OK 57 98 60 97 2.8-6.7 1278/3.4=51, 3882/2.5=50, 3937/5.3=38, 1681/5.0=28...(12) QD1 LEU 93 - QB GLU 114 poor 15 60 25 - 4.9-6.5 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.3-8.4 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 7.9-9.8 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.6-11.6 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 10.0-11.7 Violated in 1 structures by 0.03 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.3-7.4 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 7.2-8.3 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 8.6-11.5 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 9.5-10.7 Violated in 20 structures by 2.21 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.33: QD2 LEU 118 + HA GLU 114 OK 33 63 60 88 3.6-7.2 1278/3.0=48, 1681/5.0=28, 3937/5.4=21, ~3880=20...(9) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.7-7.4 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.9-9.0 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.3-9.2 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.1-9.4 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.4-10.1 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.4-9.4 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 8.8-10.4 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.8-9.7 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 9.4-11.9 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.8-12.2 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.9-13.9 Violated in 7 structures by 0.92 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.7-3.6 2.1/3960=71, 3959=59, 2.1/1759=58, 174/117=52...(14) QG1 VAL 119 + HA ALA 115 OK 77 92 100 84 3.2-4.3 3959=37, 3969/584=25, 3959/5.4=17, 6.3/3942=17...(9) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 7.7-10.2 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 2.0-3.7 2.1/3942=55, 3937=45, 1681/2.1=42, 2.1/3888=34...(18) QD1 LEU 118 + HA ALA 115 OK 59 61 100 97 1.8-2.1 3942=56, 2.1/3937=37, 2.1/3888=34, ~1681=25...(16) QD1 LEU 93 - HA ALA 115 poor 15 53 43 68 3.7-5.1 3252/2.1=17, 3299/2.9=17, ~3253=16, 2.1/3278=15...(7) QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.8-5.6 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 4.9-7.6 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.1-6.3 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.1-5.8 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.3-7.1 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.4-8.2 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.1-8.2 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 7.4-9.3 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 7.4-9.5 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.1-9.0 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 2.7-3.9 1619/2.1=95, 978/3.0=68, ~1618=66, 2.1/3886=60...(14) QD1 LEU 62 - HA ALA 115 far 15 84 18 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA ALA 116 OK 97 97 100 100 4.7-5.9 2.1/3885=90, ~1619=85, 1618/2.1=77, 977/3.0=70...(9) QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.6-7.4 Violated in 10 structures by 0.12 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 11 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.9-4.2 1682/2.1=57, 3698/2.9=44, ~3686=42, ~1686=38...(20) HB2 LEU 62 - HA ALA 116 far 0 94 0 - 5.0-6.9 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.2-8.4 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.3-8.0 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.0-11.7 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.0-9.6 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.1-8.8 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.6-10.7 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 8.7-13.3 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 9.2-10.3 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.7-12.6 Violated in 1 structures by 0.01 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 15 assignments used, quality = 0.95: HG LEU 118 + HA ALA 115 OK 92 92 100 100 2.0-2.5 2.1/3942=79, 2.1/3937=64, 3913/2.9=43, 3912/586=37...(13) HG LEU 118 + HA ALA 116 OK 41 84 55 88 4.4-4.8 1293/3.6=43, 974/3.0=37, 3913/6.3=18, 1683/5.0=16...(11) HB2 LEU 93 - HA ALA 115 far 0 97 0 - 5.2-8.5 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.4-6.3 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 6.8-9.7 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.0-7.9 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.2-9.6 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.2-8.8 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.3-7.9 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.7-8.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.9-10.0 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 8.0-8.3 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.7-9.8 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.1-11.3 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 13 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 91 92 100 99 1.8-3.7 1.8/3887=56, ~3686=30, ~1682=29, ~1686=27...(18) HB3 PRO 58 + HA ALA 116 OK 82 82 100 99 1.8-2.9 1620/2.1=66, 1.8/2136=46, 170/117=45, ~2132=34...(16) QB GLU 114 + HA ALA 115 OK 66 76 93 94 3.7-4.5 3859/2.9=39, 5.3=27, ~1281=21, ~3870=21...(14) QB GLN 59 - HA ALA 116 far 0 77 0 - 6.0-7.2 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.4-7.4 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.4-7.2 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.4-7.8 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-7.1 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.7-8.1 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.4-9.9 QG PRO 126 - HA ALA 115 far 0 76 0 - 9.0-18.0 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 9.7-11.3 QB GLN 59 - HA ALA 115 far 0 85 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 98 100 100 98 2.4-3.9 2.3/2136=50, ~1620=40, 1621/2.1=39, ~2138=36...(14) HB VAL 119 + HA ALA 116 OK 91 98 93 100 2.6-4.6 3960=96, 2.1/1759=55, 2.1/3959=41, 3968/624=37...(13) HG3 GLU 114 - HA ALA 115 far 2 92 3 - 3.0-6.5 HB VAL 119 - HA ALA 115 far 2 92 3 - 4.3-6.6 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.8-8.4 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.0-9.5 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.1-11.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.2-10.2 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 9.4-11.6 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 8 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.9-3.0 117=93, 176/2.1=66, 168/2136=40, ~162=40...(18) HE22 GLN 59 + HA ALA 116 OK 94 97 98 99 3.4-4.6 856/2.1=67, ~850=47, ~1658=42, ~1622=28...(15) QD PHE 92 - HA ALA 116 far 16 93 18 - 4.5-5.4 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.8-6.1 HZ PHE 92 - HA ALA 115 far 0 88 0 - 4.9-5.9 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 5.3-9.3 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 7.0-8.3 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.95: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.4-3.8 2.2/117=84, 1657/2.1=71, ~176=50, 156/2136=38...(17) QE PHE 92 + HA ALA 115 OK 73 75 100 97 3.7-4.2 1688/2.1=55, ~1687=52, 1657/5.0=38, ~145=33...(11) Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.5 3.6=100 H GLN 59 - HA ALA 116 far 7 89 8 - 4.3-5.6 H GLN 59 - HA ALA 115 far 0 81 0 - 9.1-10.3 H GLN 101 - HA ALA 115 far 0 91 0 - 9.4-10.5 H GLY 127 - HA ALA 115 far 0 81 0 - 9.6-19.9 H GLN 101 - HA ALA 116 far 0 97 0 - 9.7-11.1 H LEU 89 - HA ALA 115 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 95 97 100 99 3.1-3.6 586=79, 3921/3942=42, 3916/3937=37, 1689/2.1=33...(11) H LEU 118 + HA ALA 116 OK 74 89 85 97 4.3-4.9 574/3.6=65, 1304/5.0=38, 531/584=32, 586/5.4=26...(14) H GLU 114 - HA ALA 115 far 0 99 0 - 5.1-5.2 H GLU 114 - HA ALA 116 far 0 93 0 - 6.5-6.7 H ARG 123 - HA ALA 116 far 0 79 0 - 8.0-9.2 H ARG 123 - HA ALA 115 far 0 87 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.8 2.9=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.1-5.3 H GLY 121 - HA ALA 116 far 0 91 0 - 5.8-6.7 H VAL 104 - HA ALA 115 far 0 97 0 - 6.7-7.9 H GLY 121 - HA ALA 115 far 0 97 0 - 7.1-7.8 H VAL 104 - HA ALA 116 far 0 91 0 - 8.4-10.0 H GLY 128 - HA ALA 115 far 0 90 0 - 9.3-22.2 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 4.3=92, 1294/2.9=78, 856/868=42, ~1693=39...(10) QG2 THR 56 + HA GLU 53 OK 63 70 95 95 3.8-5.1 ~2101=34, ~2120=32, 1766/96=30, 1767/3.0=23...(15) Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.9 3.0=100 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.3-8.3 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.4-10.7 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.6-8.8 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.6-10.0 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.8-9.5 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 9.0-18.6 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.7-12.9 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.56: HB3 ASP 120 + HA ALA 117 OK 56 60 95 98 3.1-4.8 1.8/3900=77, 1485=58, 4.1/625=38, ~1490=37...(7) HG2 GLN 64 - HA GLU 53 far 0 75 0 - 9.0-11.4 Violated in 14 structures by 0.25 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 2.6-3.8 1492=91, 1.8/1485=70, 1490/2.1=48, 1496/625=41...(8) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.5-4.8 Violated in 10 structures by 0.08 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.65: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 3.0-4.1 2339/3.6=59, 895/2.9=42, 1337/4.9=40, 3.5/917=30...(9) HB3 ASP 120 + QB ALA 117 OK 27 78 35 100 4.4-6.1 3899/2.1=80, 1.8/1490=70, 1487=70, ~3900=58...(9) HB3 ASP 120 - QB ALA 63 far 0 43 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 8.3-9.8 H GLU 85 + QB ALA 63 far 0 64 0 - 9.8-11.7 Violated in 20 structures by 5.84 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.99: H ALA 55 + HA GLU 53 OK 89 100 100 89 3.3-3.7 810/3.0=32, 4.7/718=29, 156=22, 808/5.5=20...(11) H ASP 120 + HA ALA 117 OK 88 96 100 91 3.5-3.8 625=54, 1494/1485=44, 1496/1492=42, 624/5.4=20...(8) Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.81: H GLY 121 + HB2 LEU 118 OK 75 87 88 99 5.1-5.8 1857/3.0=78, 3909/1.8=58, 1320/5.5=34, 621/6.1=31...(10) H VAL 104 + HB2 LEU 118 OK 23 87 28 97 4.1-7.6 ~3593=63, ~3586=47, ~3941=40, ~3938=39...(8) H ALA 115 - HB2 LEU 118 far 5 100 5 - 5.5-7.3 H GLY 128 - HB2 LEU 118 far 2 99 3 - 4.9-21.2 Violated in 13 structures by 0.36 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: Violated in 20 structures by 2.87 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.91: H GLY 121 + HB3 LEU 118 OK 86 87 100 99 5.0-5.5 1857/3.0=77, 3907/1.8=60, 1318/4017=38, 1320/5.5=34...(10) H VAL 104 + HB3 LEU 118 OK 32 87 38 99 4.5-6.6 2.9/3593=82, 3.0/3586=65, ~3941=40, ~3938=39...(8) H ARG 70 -?HB3 LEU 73 poor 14 47 30 - 4.2-7.8 H GLY 128 - HB3 LEU 118 far 2 99 3 - 4.6-20.2 H ALA 115 - HB3 LEU 118 far 0 100 0 - 7.0-7.4 Violated in 13 structures by 0.20 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 + HG LEU 118 far 0 87 0 - 7.0-7.8 HA LEU 122 + HG LEU 118 far 0 95 0 - 7.6-8.7 HB2 SER 111 + HG LEU 118 far 0 96 0 - 8.2-10.3 HA ARG 123 + HG LEU 118 far 0 60 0 - 8.8-11.3 HA2 GLY 110 + HG LEU 118 far 0 89 0 - 9.0-9.8 Violated in 20 structures by 2.26 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 5.7-6.5 Violated in 20 structures by 2.31 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.7-2.6 3916/2.1=71, 3921/2.1=67, 2.9/528=60, 1303/3.0=60...(17) H GLU 114 - HG LEU 118 far 0 97 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 4.3-5.1 565/974=68, ~3942=51, 2.9/3888=48, ~3937=46...(12) H GLY 121 - HG LEU 118 far 10 97 10 - 5.3-5.7 H VAL 104 - HG LEU 118 far 0 97 0 - 5.7-6.9 H GLY 128 - HG LEU 118 far 0 92 0 - 7.3-20.7 Violated in 20 structures by 0.25 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.89: HE22 GLN 107 + QD2 LEU 118 OK 85 100 85 100 3.2-5.9 2.3/3934=89, 4.0/3933=68, ~3936=59, 488/3938=53...(12) HZ PHE 92 + QD2 LEU 118 OK 28 99 30 94 4.5-6.8 627/4.9=39, 174/6.3=36, 181/6.3=35, 3966/6.6=24...(10) QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.0-7.5 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 6.0-8.1 Violated in 10 structures by 0.22 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.95: HE21 GLN 107 + QD2 LEU 118 OK 90 100 90 100 2.8-5.5 2.3/3934=85, 4.0/3933=64, 1.7/3914=55, ~3936=55...(16) H GLN 107 + QD2 LEU 118 OK 51 85 60 100 4.3-5.8 3.2/3933=76, 1232/3934=57, 528/3938=47, ~3935=46...(12) H SER 111 - QD2 LEU 118 poor 13 65 20 - 5.1-7.7 Violated in 3 structures by 0.06 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-3.9 2.9/887=69, 3921/2.1=64, 3912/2.1=64, 1305=55...(14) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.0-7.9 Violated in 6 structures by 0.09 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 3 out of 4 assignments used, quality = 0.85: H ALA 115 + QD2 LEU 118 OK 62 99 63 100 3.4-6.0 2.9/3937=65, 3913/2.1=61, 534/1278=45, 2.9/1681=41...(20) H GLY 121 + QD2 LEU 118 OK 37 97 40 96 4.6-5.7 619/887=65, 3907/3.1=35, 3909/3.1=34, 1320/5.6=26...(11) H VAL 104 + QD2 LEU 118 OK 36 97 40 94 2.9-6.7 3.0/3938=62, ~3941=39, 3922/2.1=31, ~3593=29...(10) H GLY 128 - QD2 LEU 118 far 0 92 0 - 5.0-17.0 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.99: HE22 GLN 107 + QD1 LEU 118 OK 97 100 98 100 2.1-5.6 2.3/3936=96, 4.0/3935=81, ~3934=70, 488/3941=68...(14) HZ PHE 92 + QD1 LEU 118 OK 66 99 70 96 5.2-6.4 627/4.9=47, 174/6.3=45, 181/6.3=43, 3966/6.6=30...(8) QD PHE 92 - QD1 LEU 118 poor 14 87 40 41 5.2-6.6 151/6.3=36, 1656/7.5=6 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.1-4.8 2.3/3936=89, 4.0/3935=70, 489/3941=60, ~3934=59...(15) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.6-4.5 3.2/3935=82, 1232/3936=60, ~3933=49, 528/3941=38...(10) H SER 111 + QD1 LEU 118 OK 31 65 55 86 4.9-5.8 553/3924=36, 566/3922=21, 1265=19, 1261/3685=15...(12) Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.1-3.5 3916/2.1=72, 3912/2.1=69, 1303/3.1=58, 2.9/886=58...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.97: H ALA 115 + QD1 LEU 118 OK 90 90 100 100 3.6-4.4 2.9/3942=74, 3913/2.1=60, ~3937=38, 573/3924=38...(19) H VAL 104 + QD1 LEU 118 OK 73 100 78 94 3.6-5.5 3.0/3941=67, ~3938=37, ~3593=30, ~3586=24...(9) H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.0-6.5 H GLY 128 - QD1 LEU 118 far 0 76 0 - 6.3-18.9 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 6.7-8.0 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.9-11.0 Violated in 20 structures by 2.86 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 109 + QD1 LEU 118 OK 98 100 100 98 3.0-4.3 3.6/3940=60, 2.3/3689=32, 2.3/3685=27, 3.8/3931=27...(15) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.4-15.0 Violated in 10 structures by 0.09 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 4.9-6.3 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.7-9.6 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 4.1-6.1 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 4.9-6.3 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.7-9.6 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.6-3.0 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.7 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 poor 16 65 38 63 1.8-4.9 3.0/3938=28, ~3593=16, ~3941=15, 3930/2.1=15...(8) HG LEU 122 - QD2 LEU 118 poor 15 100 28 54 2.7-7.8 4017/3.1=24, 4004/887=23, 4002/6.2=9, 534/3.1=5...(6) HB3 ARG 103 - QD2 LEU 118 far 4 78 5 - 3.2-8.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 5.6-8.8 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 6.9-10.7 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 6.9-10.9 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 30 65 83 56 1.9-3.6 3.0/3941=27, ~3593=14, ~3938=12, 4.0/3922=8...(6) HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.4-6.9 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.9-7.2 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.2-7.0 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.2-8.7 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.8-9.1 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 9 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 99 100 100 99 2.0-2.7 3.1=92, 3.0/886=38, 1303/3921=33, ~887=21...(9) HG2 PRO 109 + QD1 LEU 118 OK 87 92 100 94 1.9-3.6 2.3/3940=44, 3.8/3924=25, 2.3/3689=21, ~3939=20...(19) QB GLU 114 + QD1 LEU 118 OK 21 99 28 79 3.1-4.6 3856/3924=22, ~3882=21, 5.3/3942=17, 3880/2.1=16...(12) QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.7-6.9 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.0-10.4 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.2-8.8 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 8.7-10.4 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.8-11.2 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 8 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.2-3.2 3.1=100 HG2 PRO 109 + QD2 LEU 118 OK 57 81 73 97 2.6-5.4 2.3/3939=40, 2.3/3689=33, ~3940=30, 3931/2.1=30...(19) QB GLU 114 + QD2 LEU 118 OK 49 95 60 86 2.8-6.7 2.5/3882=28, 3.4/1278=26, 3880/2.1=22, 5.3/3937=21...(12) HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 6.6-11.6 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.4-9.8 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 8.9-10.2 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 9.5-11.9 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.87: QB GLN 107 + QD2 LEU 118 OK 87 100 88 99 2.3-4.5 3935/2.1=71, 2.1/3934=63, 3615=44, ~3936=37...(15) HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 6.7-16.3 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 7.0-11.2 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 7.5-12.5 Violated in 7 structures by 0.21 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.97: QG GLN 107 + QD2 LEU 118 OK 97 100 98 100 2.1-3.9 2.1/3933=73, 3936/2.1=69, 3618=48, ~3935=45...(16) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.5-10.8 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 8.5-10.7 Violated in 2 structures by 0.10 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.93: QB GLN 107 + QD1 LEU 118 OK 93 100 95 98 1.9-3.9 3933/2.1=62, 2.1/3936=58, 3615=41, ~3934=34...(17) HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 7.9-16.8 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.1-12.6 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.9-11.4 Violated in 5 structures by 0.12 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.7 2.1/3935=77, 3934/2.1=68, 3618=51, ~3933=43...(18) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.1-9.7 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 9.2-11.4 Violated in 2 structures by 0.03 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 2.0-3.7 3942/2.1=80, 2.1/1681=45, 3888/2.1=45, 586/3916=42...(18) HA ALA 116 - QD2 LEU 118 far 0 68 0 - 4.8-5.6 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.2-6.2 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 5.5-8.0 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 5.6-14.1 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 5.8-7.4 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.6-7.9 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.1-9.5 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 11 assignments used, quality = 0.85: HA VAL 104 + QD2 LEU 118 OK 85 89 100 96 1.8-4.7 3941/2.1=43, 3586/3.1=40, 3588/3934=37, ~3593=34...(15) QA GLY 128 - QD2 LEU 118 far 2 73 3 - 4.0-16.5 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.8-9.0 HA3 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.8-9.3 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 7.1-12.0 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.3-9.3 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.3-13.9 HA GLU 54 - QD2 LEU 118 far 0 89 0 - 8.3-11.7 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.4-10.3 HA2 GLY 94 - QD2 LEU 118 far 0 68 0 - 8.5-12.4 HD3 PRO 98 - QD2 LEU 118 far 0 81 0 - 9.6-14.4 Violated in 14 structures by 0.32 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.74: HD2 PRO 109 + QD2 LEU 118 OK 74 76 98 100 3.0-5.2 3940/2.1=87, 3.0/3689=40, 3.0/3685=35, 1686/1681=30...(21) Violated in 13 structures by 0.26 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 99 1.8-3.6 3939/2.1=52, 3.6/3924=42, 2.3/3931=33, 3675=25...(21) Violated in 1 structures by 0.01 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.93: HA VAL 104 + QD1 LEU 118 OK 93 99 100 93 1.9-3.5 3586/3.1=38, 3588/3936=36, 3938/2.1=35, ~3593=29...(13) HA3 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.4-7.4 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.1-8.0 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.7-10.9 HA2 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.9-10.5 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.1-8.8 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.95: HA ALA 115 + QD1 LEU 118 OK 95 99 100 96 1.8-2.1 3937/2.1=53, 3888/2.1=36, 586/3921=31, ~1681=24...(15) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.8-6.0 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.1-5.8 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.4-6.3 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.4-16.3 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.7-8.3 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.91: HA VAL 119 + HG LEU 118 OK 91 100 98 94 3.7-5.0 5.3/528=44, ~1310=37, ~1311=37, 6.3/3912=32...(8) Violated in 14 structures by 0.27 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 + HA VAL 119 far 6 85 8 - 3.9-5.9 HG LEU 96 + HA VAL 119 far 0 76 0 - 5.0-7.1 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 7.3-11.2 QB ALA 61 + HA VAL 119 far 0 100 0 - 8.0-9.0 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 8.7-10.2 Violated in 20 structures by 1.04 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 4.1-5.1 1879=97, 3.1/4006=82, 1.8/1882=82, 1327/616=76...(10) HG12 ILE 100 + HA VAL 119 OK 52 100 53 99 4.1-6.7 3953/3958=75, 2.1/2730=72, 3468/3947=42, 3469/3948=36...(7) Violated in 6 structures by 0.02 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 5 out of 7 assignments used, quality = 0.98: QG2 ILE 100 + HA VAL 119 OK 84 100 100 85 1.7-2.9 1610/3.2=48, 3.0/2730=28, 1609/3947=25, 3465/3948=20...(8) QD1 LEU 122 + HA VAL 119 OK 58 63 100 93 1.7-2.8 4006=51, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(8) QD2 LEU 122 + HA VAL 119 OK 36 60 65 93 2.9-5.0 2.1/4006=59, 2.1/4002=41, 3.1/1882=30, 3.1/1879=28...(8) QD1 ILE 100 + HA VAL 119 OK 32 89 58 64 2.3-4.7 2730=30, ~3953=19, 3472/3948=17, ~1610=13 QD2 LEU 118 + HA VAL 119 OK 29 87 40 82 2.3-5.9 2.1/3943=36, 887/5.3=18, ~1310=14, ~1311=14...(12) QQG VAL 104 - HA VAL 119 far 4 71 5 - 3.3-5.2 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 3.6-4.3 3319/3958=89, 1754/3.2=86, 1314/3.0=70, 2.1/3948=66...(14) Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.9-5.8 1744/3958=95, 1753/3.2=92, 2.1/3947=87, 1315/3.0=76...(13) Violated in 3 structures by 0.06 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.9-3.3 1744=92, 2.1/3951=67, 2.1/3952=61, 1753/2.1=61...(16) Violated in 1 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.3-6.2 Violated in 20 structures by 1.65 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.6-3.3 3319=87, 2.1/3949=62, 2.1/3952=58, 1754/2.1=38...(16) Violated in 3 structures by 0.02 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.59: HG LEU 96 + QG1 VAL 119 OK 59 85 70 99 2.6-4.9 2.1/3951=71, 2.1/3949=69, 3956/2.1=45, ~1753=36...(9) HB2 LEU 122 - QG1 VAL 119 far 7 99 8 - 4.0-5.9 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 4.6-9.1 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.6-11.0 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.9-12.0 Violated in 17 structures by 0.40 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.44: HG12 ILE 100 + QG1 VAL 119 OK 44 100 48 92 3.3-5.5 3468/3951=44, 3.2/1610=44, 3469/3949=38, ~2730=28...(8) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.0-7.0 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.3-10.0 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 9.2-12.0 Violated in 17 structures by 0.80 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 2 out of 10 assignments used, quality = 0.81: HG LEU 122 + QG2 VAL 119 OK 68 87 83 95 3.2-5.7 4002/3.2=43, ~4006=32, 3988/3978=29, ~1882=21...(15) QB ARG 123 + QG2 VAL 119 OK 39 81 58 84 2.4-5.8 2.2/4025=72, 4031/1761=22, 5.9/3978=21, 4039/8.8=5 HB VAL 104 - QG2 VAL 119 far 7 95 8 - 4.2-6.1 HG LEU 118 - QG2 VAL 119 far 7 87 8 - 3.5-5.6 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.4-9.0 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.6-8.4 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.3-9.2 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.8-10.6 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 7.8-15.0 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.5-11.8 Violated in 2 structures by 0.06 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.85: HG LEU 96 + QG2 VAL 119 OK 81 85 95 100 2.2-4.6 3952/2.1=79, 2.1/1753=77, 2.1/1754=77, ~3951=49...(10) HB2 LEU 122 + QG2 VAL 119 OK 22 99 23 97 3.7-6.0 1882/3.2=45, 1326/3978=38, 3.0/3955=37, ~1879=29...(14) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 4.9-8.0 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 9.9-12.1 Violated in 11 structures by 0.15 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: QB TYR 52 + QG2 VAL 119 OK 92 100 93 100 4.6-5.7 2.1/250=92, 229/238=76, 1749/1753=69, 7.7/1758=9...(6) HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.7-5.1 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=78...(11) Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-3.2 3.2=93, 3.0/3969=51, 3.6/807=32, 616/1328=23...(14) Violated in 4 structures by 0.01 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 98 98 100 99 1.7-3.6 3960/2.1=69, 1759/2.1=58, 3883=49, 117/174=43...(14) HA ALA 115 + QG1 VAL 119 OK 61 81 100 76 3.2-4.3 3883=38, 584/3969=18, 3893/163=15, 5.4/3883=14...(9) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.9-8.0 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.88: HA ALA 116 + HB VAL 119 OK 88 98 93 97 2.6-4.6 1759/2.1=56, 3890=44, 3959/2.1=40, 624/3968=36...(13) HA ALA 115 - HB VAL 119 far 2 81 3 - 4.3-6.6 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.0-10.9 Violated in 5 structures by 0.15 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.0-3.7 616=99, 3995/4006=80, 1324/4002=76, 592/621=66...(13) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.3-4.3 174/2.1=95, 181/2.1=91, 117/3960=64, ~163=64...(15) HE22 GLN 59 - HB VAL 119 poor 19 90 33 66 4.9-8.1 3892/3960=34, 855/7.5=20, 856/1621=12, 628/3968=12...(6) QD PHE 92 - HB VAL 119 far 2 83 3 - 5.5-6.7 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 1309=90, 1312/2.1=75, 3979/2.1=59, 599/3968=42...(16) Violated in 1 structures by 0.01 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.4-3.9 806/2.1=67, 3970/2.1=65, 4.5=61, 599/3967=56...(11) H ALA 55 - HB VAL 119 far 0 100 0 - 9.0-11.7 Violated in 4 structures by 0.03 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.7-2.5 1312=96, 1309/2.1=56, 3.0/3958=46, 3979/2.1=43...(18) H GLY 128 - QG1 VAL 119 far 0 60 0 - 7.6-16.3 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 1.8-4.0 807=94, 3968/2.1=74, 806/2.1=71, 599/3969=67...(15) H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.4-10.1 Violated in 4 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.94: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.8-2.8 174=92, 2.2/163=66, 181/2.1=57, 183/3949=36...(18) QD PHE 92 + QG1 VAL 119 OK 26 97 28 99 3.9-4.7 2.2/163=66, 3.8/174=44, 148/3951=44, 151=40...(12) HE22 GLN 59 - QG1 VAL 119 far 5 99 5 - 3.9-6.9 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.2-8.6 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.5-3.1 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=45...(20) HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 2.1-3.4 238=94, 2.2/250=77, 240/1753=59, 3975/2.1=49...(16) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 3.3-4.7 238/2.1=95, 240/3949=83, 109/163=78, 115/174=75...(12) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.8-3.6 181=89, 174/2.1=75, 2.2/3977=58, ~163=48...(20) QD PHE 92 - QG2 VAL 119 far 12 97 13 - 4.7-5.7 HE22 GLN 59 - QG2 VAL 119 far 5 99 5 - 4.7-6.8 H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.5-7.1 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.8-4.2 163/2.1=92, 2.2/181=85, 167/1753=64, ~174=61...(19) HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.0-10.6 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.3-4.8 616/3.2=85, 1328/2.1=82, 594/806=66, 614/1761=57...(14) HE21 GLN 101 - QG2 VAL 119 far 5 60 8 - 5.2-7.9 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.0-3.8 1312/2.1=83, 1309/2.1=79, 4.0=76, 599/806=52...(19) Violated in 19 structures by 0.06 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.9-3.5 806=95, 3968/2.1=72, 3970/2.1=69, 2.9/1761=57...(15) H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 5.8-8.8 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 8.7-11.9 H LEU 122 - QA GLY 106 far 0 70 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.5-6.1 H VAL 104 - QA GLY 121 far 0 99 0 - 8.6-9.5 H ALA 115 - QA GLY 121 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=99, 603/3.0=58, 5.0/564=33, 5.0/933=30...(13) Violated in 1 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.2-2.7 1326=86, 1327/1.8=81, 1324/3.0=66, 3995/3.1=58...(20) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.7 1327=98, 1326/1.8=97, 1324/3.0=79, 3991/3.1=57...(19) HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.8 1324=99, 3995/2.1=77, 1326/3.0=74, 1327/3.0=69...(19) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.1-11.3 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 2.0-4.6 593/1324=72, 3992/2.1=72, 3.6/563=64, 1881/3.0=48...(19) H LEU 118 - HG LEU 122 far 0 100 0 - 5.9-7.9 Violated in 4 structures by 0.07 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 6.9-15.3 H ALA 115 + HG LEU 122 far 0 95 0 - 9.8-12.0 Violated in 20 structures by 5.23 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.1-4.0 1324/2.1=91, 3995/2.1=80, 3.0/565=78, 1326/3.1=73...(28) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.2-9.8 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.5-11.4 H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.8-11.5 Violated in 6 structures by 0.02 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.6-4.9 3.6/565=75, 3989/2.1=72, 5.0=60, 593/3991=58...(17) H GLN 82 - QD2 LEU 86 poor 18 65 28 - 4.8-6.6 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.5-8.3 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.8-11.5 H ALA 43 - QD2 LEU 86 far 0 48 0 - 9.8-11.9 Violated in 4 structures by 0.11 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.98: H ARG 103 + QD1 LEU 122 OK 90 99 100 91 3.4-4.4 5.1/4007=48, 238/4005=33, 4.0/4015=26, 486/726=22...(11) H ILE 100 + QD1 LEU 122 OK 77 100 88 88 3.9-5.8 3.0/4005=79, 3560/4007=15, 3078/2.1=12, ~425=10...(6) Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.3-3.7 1324/2.1=75, 1326/4014=65, 1327/4013=52, 3991/2.1=52...(25) Violated in 13 structures by 0.07 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 5.7-14.6 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.7-9.2 Violated in 20 structures by 3.70 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.0-8.1 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.3-10.8 Violated in 20 structures by 2.86 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.3-8.6 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 36 81 75 60 2.0-4.6 4012/3.1=14, ~4008=12, ~4007=11, 3.0/4000=10...(14) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 39 65 75 80 2.9-4.7 4015/4013=22, 4011/3.1=18, 3.0/3999=17, 568/1.8=16...(14) HB3 GLU 125 - HB3 LEU 122 lone 4 99 30 12 2.6-8.0 1337/7.6=6, 563/3.0=4, 3607/5.4=2 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.6-7.8 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.0-8.2 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.5 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 1.9-4.1 4006/2.1=87, 616/1324=69, 1882/3.0=55, 1879/3.0=52...(14) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.8-5.1 2.5/1324=94, 2.5/1318=71, 3607=65, 4.3/563=57...(22) QA GLY 127 - HG LEU 122 far 0 95 0 - 6.5-12.9 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.2-9.6 QA GLY 106 - HG LEU 122 far 0 100 0 - 8.1-10.7 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.9-12.4 Violated in 16 structures by 0.40 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.66: HA LEU 118 + HG LEU 122 OK 66 100 70 95 3.4-6.4 3.0/4017=68, 619/1318=56, 5.3/4002=40, 6.1/3955=19...(6) HA ARG 103 - HG LEU 122 far 0 96 0 - 6.4-7.7 HA3 GLY 57 - HG LEU 122 far 0 93 0 - 8.0-12.5 Violated in 16 structures by 0.66 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.78: HA ILE 100 + QD1 LEU 122 OK 78 96 100 82 1.9-3.3 3551/4007=24, 425=22, 3.0/3994=20, 425/2.1=15...(13) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.8-5.4 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 6.3-8.5 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.2-10.4 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 119 + QD1 LEU 122 OK 94 100 100 94 1.7-2.8 4002/2.1=48, 616/3995=41, 1882/3.1=35, 1879/4013=34...(10) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.9-4.1 4008/2.1=77, 3546=31, 3551/4005=27, 3.3/4015=25...(24) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.1-7.0 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.5-9.7 Violated in 2 structures by 0.01 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 8 assignments used, quality = 0.95: QD ARG 103 + QD2 LEU 122 OK 95 100 100 95 1.8-3.8 4007/2.1=58, 3546=29, 2.5/4012=27, 3.3/4011=20...(18) HA LEU 73 - QD2 LEU 86 far 0 72 0 - 4.8-7.7 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 4.9-8.3 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.5-8.7 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 6.5-10.3 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 7.5-10.6 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 8.7-11.9 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.6-12.9 Violated in 8 structures by 0.03 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.4 3.1=100 HG12 ILE 100 - QD2 LEU 122 lone 3 100 23 12 3.2-7.2 3.9/425=6, 3492/3078=3, ~431=2, ~4018=1 ?HB3 LEU 73 - QD2 LEU 86 far 3 34 8 - 3.5-6.1 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 7.1-9.3 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 7.1-9.4 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 13 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 42 83 65 78 2.0-4.0 3.3/4008=27, 4015/2.1=20, 3.0/4012=13, ~4007=12...(16) HB3 GLU 125 - QD2 LEU 122 far 2 100 3 - 2.6-7.9 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.8-7.2 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.5-8.1 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.1-8.8 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.4-7.8 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.8-9.0 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.8-9.7 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 8.2-10.2 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.9-11.6 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.3-12.2 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 7 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.1-3.2 3.1=73, 4014/2.1=64, 3.0/565=44, ~4013=30...(19) HG2 ARG 103 + QD2 LEU 122 OK 49 65 90 83 1.9-3.8 2.5/4008=37, ~4007=18, 3.0/4011=14, 3555=11...(15) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.0-10.2 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.6-7.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.5-8.6 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 7.4-9.8 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 9.6-12.1 Violated in 4 structures by 0.03 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.2-2.7 3.1=86, 1.8/4014=78, 3.0/933=39, 1327/3995=36...(20) HG12 ILE 100 - QD1 LEU 122 far 7 99 8 - 3.7-5.7 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 4 assignments used, quality = 0.83: HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 98 2.0-2.2 3.1=57, 1.8/4013=52, 4012/2.1=33, 1326/3995=30...(20) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.7-7.7 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.4-9.8 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 44 65 98 69 1.8-3.2 3.3/4007=18, 4011/2.1=14, ~4008=9, 3.0/4036=8...(18) HB VAL 104 - QD1 LEU 122 poor 18 78 23 - 2.7-4.8 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.8-5.7 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.7-9.1 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.4-7.9 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 5.2-7.8 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.26: HB3 LEU 118 + HG LEU 122 OK 26 76 40 86 3.5-6.8 3.0/4004=57, 6.1/4002=28, 3909/1318=19, 540=17...(7) QB ALA 102 - HG LEU 122 far 0 100 0 - 7.9-8.9 QB ALA 55 - HG LEU 122 far 0 97 0 - 9.8-13.8 Violated in 17 structures by 1.23 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 poor 7 97 28 26 2.8-4.9 2730/4002=11, 2729/8.8=5, 631/8.9=5, 3484/897=5 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.0-6.9 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.4 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.2-2.7 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 16 89 18 - 2.1-6.4 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.5-6.8 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 4 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HA ARG 123 OK 97 100 100 97 1.9-5.0 3484=77, 2729/1235=59, 4039/2.5=30, 631/1231=28...(8) QD1 LEU 122 + HA ARG 123 OK 82 99 83 100 4.6-5.9 933/5.3=43, ~3992=42, ~3989=41, 4014/6.0=37...(21) QD2 LEU 122 + HA ARG 123 OK 82 99 83 100 2.1-6.0 3992/2.9=66, 3079/3.6=64, 4039/2.5=49, 564/5.3=47...(18) QG2 ILE 100 + HA ARG 123 OK 36 71 70 72 2.8-6.6 3.0/3484=52, ~4039=15, 1675/6.3=9, 625/1231=7...(8) QQG VAL 104 - HA ARG 123 far 0 100 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 5.4-11.0 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.4-7.7 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.5-7.5 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.4-10.6 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.9 2.2=100 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.3-14.0 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 5.7-9.7 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.3-10.1 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.1-10.1 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.4-12.4 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 119 + QD ARG 123 OK 92 99 100 92 1.9-3.7 1756=63, 1761/4027=40, 238/4040=28, 3955/2.2=22...(9) Violated in 4 structures by 0.02 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 4 assignments used, quality = 0.99: QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 1.8-4.4 2729=97, 3484/4.2=41, 3485/4040=36, 631/2.5=31...(12) QD2 LEU 122 + QD ARG 123 OK 77 100 80 96 1.9-7.6 3992/4041=41, 4039/2.2=40, 3079/5.4=32, 6.2/1235=28...(14) QD1 LEU 122 + QD ARG 123 OK 29 100 30 95 2.9-6.8 5.0/612=35, ~4039=34, 6.2/1235=28, 933/6.9=23...(18) QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.6-8.2 Violated in 2 structures by 0.01 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.84: HA ASP 120 + QD ARG 123 OK 84 98 90 96 1.9-5.1 4031/2.2=49, 4032/2.5=47, 4035/2.5=43, 1761/4025=40...(8) HA GLU 125 - QD ARG 123 far 0 89 0 - 6.8-10.4 Violated in 11 structures by 0.40 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.56: QG GLU 54 + QD ARG 123 OK 42 100 68 62 1.9-6.5 3876/2729=37, 2190/4040=33, 4.3/4042=8 HG2 PRO 58 + QD ARG 123 OK 24 100 45 53 3.8-7.6 1755/4025=29, 2179/4040=26, 805/4042=10 HB VAL 119 - QD ARG 123 far 15 99 15 - 3.7-6.5 HG2 PRO 97 - QD ARG 123 far 12 81 15 - 3.9-7.9 Violated in 6 structures by 0.20 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.9 2.2=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.4-4.4 4027/2.2=74, 4035/2.5=63, 4032/2.5=62, 610/3.4=54...(8) HA GLU 125 - QB ARG 123 far 0 60 0 - 6.0-7.8 Violated in 1 structures by 0.01 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG3 ARG 123 OK 99 100 100 100 2.0-4.6 4027/2.5=81, 4035/1.8=76, 4031/2.5=70, 610/4043=47...(7) HA GLU 125 - HG3 ARG 103 far 0 72 0 - 6.4-11.7 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.3-10.7 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 8.3-11.6 Violated in 1 structures by 0.01 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.6 1232=100, 1231/1.8=78, 1235/2.5=54, 2.9/4043=48...(14) HA LEU 122 - HG3 ARG 103 far 4 83 5 - 4.1-7.5 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.2-7.4 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 5.5-8.8 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.2-10.4 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.3-11.6 Violated in 4 structures by 0.02 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.8 1231=100, 1232/1.8=76, 1235/2.5=51, 2.9/4044=46...(13) HA LEU 122 - HG2 ARG 103 far 10 80 13 - 4.1-6.9 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.2-7.0 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.8-8.2 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.6-12.7 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.5-10.6 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.8-11.7 Violated in 3 structures by 0.03 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + HG2 ARG 123 OK 97 100 98 99 1.9-4.7 4032/1.8=76, 4027/2.5=74, 4031/2.5=71, 610/4044=47...(7) HA GLU 125 - HG2 ARG 103 far 0 54 0 - 6.0-10.9 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.3-11.1 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 7.4-10.2 Violated in 3 structures by 0.06 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 122 + HG3 ARG 103 OK 87 97 95 95 2.5-4.1 4007/2.5=44, ~4008=28, 4005/3549=28, 4015/3.0=21...(20) QD1 ILE 100 + HG3 ARG 123 OK 68 100 85 80 2.0-4.6 2729/2.5=47, 631/1.8=27, 3484/1232=26, 4039/2.5=19...(9) QD2 LEU 122 + HG3 ARG 103 OK 62 96 70 92 1.9-4.6 4008/2.5=51, 4012/1.8=28, ~4007=26, 4011/3.0=18...(16) QD2 LEU 122 + HG3 ARG 123 OK 61 99 73 85 2.1-7.7 4039/2.5=32, 3992/4043=24, 3079/5.2=21, 934/1232=19...(12) QD1 LEU 122 - HG3 ARG 123 far 17 99 18 - 3.3-7.1 QG2 ILE 100 - HG3 ARG 123 poor 16 71 43 52 2.1-6.4 ~2729=19, ~631=10, ~4026=9, ~4039=7...(10) QG2 ILE 100 - HG3 ARG 103 far 10 67 15 - 3.5-5.8 QD1 ILE 100 - HG3 ARG 103 far 7 97 8 - 4.1-6.9 QQG VAL 104 - HG3 ARG 103 far 5 98 5 - 3.6-5.9 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.6-9.7 Violated in 1 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.4-6.2 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.8-7.6 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 4.5-8.5 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.7-8.0 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.8-8.2 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.7-9.8 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 6.5-10.6 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 5 out of 11 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 81 97 93 91 1.9-4.3 4007/2.5=38, 4005/3548=27, ~4008=24, 4015/3.0=18...(17) QD2 LEU 122 + HG2 ARG 103 OK 81 97 95 88 1.9-3.8 4008/2.5=45, ~4007=22, 4011/3.0=16, 3050=15...(16) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 123 OK 57 100 73 79 2.1-7.0 4039/2.5=23, 3992/4044=21, 934/1231=16, 3079/5.2=15...(12) QD1 ILE 100 + HG2 ARG 123 OK 54 97 70 80 2.0-5.1 2729/2.5=40, 631=33, 3484/3.9=22, 4036/1.8=14...(11) QD1 ILE 100 - HG2 ARG 103 far 5 91 5 - 3.9-6.0 QD1 LEU 122 - HG2 ARG 123 far 3 100 3 - 3.4-6.4 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.7-5.8 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.6-9.7 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.79: QD2 LEU 122 + QB ARG 123 OK 65 85 80 95 3.5-6.3 3079/4.0=36, 3992/3.4=30, 934/2.5=24, ~3989=19...(21) QD1 ILE 100 + QB ARG 123 OK 39 99 48 84 1.9-5.4 2729/2.2=52, 3484/2.5=35, 631/2.5=23, 3554/2.5=16...(10) QG2 ILE 100 - QB ARG 123 poor 19 95 20 - 2.7-6.4 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 5.0-6.5 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 6.2-9.5 QQG VAL 104 - QB ARG 123 far 0 92 0 - 7.0-9.2 Violated in 19 structures by 0.23 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 52 + QD ARG 123 OK 98 99 100 99 2.3-5.5 238/4025=86, 3485/2729=78, 2190/4028=47, 2179/4028=20 Violated in 1 structures by 0.01 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.5-4.6 4044/2.5=81, 4043/2.5=80, 2.9/1235=78, 5.1=78...(19) H LEU 118 - QD ARG 123 far 0 99 0 - 7.5-9.6 Violated in 1 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.90: H ASP 120 + QD ARG 123 OK 85 100 85 100 3.8-6.4 2.9/4027=94, 806/4025=85, ~4031=60, ~4035=55...(10) H ALA 55 + QD ARG 123 OK 31 97 68 47 4.5-8.0 4.3/4028=46 Violated in 3 structures by 0.01 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-4.0 4044/1.8=78, 2.9/1232=73, 4.9=54, 4041/2.5=51...(18) H ARG 123 - HG3 ARG 103 far 0 88 0 - 5.6-8.5 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.8-11.6 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-3.6 4043/1.8=73, 2.9/1231=70, 1301=59, 4041/2.5=49...(18) H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.4-8.2 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.4-11.8 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.8-10.6 Violated in 1 structures by 0.01 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.7 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.2-9.6 H ALA 61 - QB ARG 123 far 0 81 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.8 3.2=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 5.7-11.5 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 93 2.1-2.8 3.2=69, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 7.8-12.7 Violated in 1 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.97: HB3 ARG 124 + QD ARG 124 OK 97 100 100 97 2.0-2.8 3.2=77, 1.8/4051=70, 3.0/1247=26, ~573=17...(7) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.3-8.9 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 3.8-7.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 2.9=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-4.0 4.0=100 H ARG 108 - HB3 ARG 103 far 0 32 0 - 6.7-8.8 H ARG 124 - HB3 ARG 103 far 0 45 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.58: QD2 LEU 96 + HB2 GLN 101 OK 58 72 80 100 3.8-6.6 2.1/4062=92, 4064/1.8=81, ~3513=71, 1752/3.0=70...(38) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.5-14.3 Violated in 12 structures by 0.54 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 96 + HB2 GLN 101 OK 81 83 98 100 3.5-5.4 3331/3.0=80, 3513/1.8=77, 3503/2.9=73, 4092/2.9=66...(38) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.4-14.1 Violated in 12 structures by 0.32 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 2.2-2.8 2.9=58, ~437=24, 4089/3.0=20, 4105/4.1=13...(16) QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.7-6.5 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 4.9-13.0 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.43: QD2 LEU 96 + HB3 GLN 101 OK 43 61 70 100 3.3-6.6 2.1/4065=91, 4060/1.8=83, ~3506=73, ~4062=73...(33) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 9.4-13.2 Violated in 19 structures by 0.69 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.1-5.1 4062/1.8=80, 3331/3.0=79, 3503/2.9=79, 4092/2.9=71...(34) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.3-13.6 Violated in 13 structures by 0.08 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 far 5 69 8 - 3.1-7.6 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.2-9.4 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 5.2-10.5 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.3-15.0 HB VAL 104 - QG GLU 125 far 0 63 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 far 7 100 8 - 2.9-5.4 QB GLU 99 - QG GLU 125 far 0 83 0 - 5.0-12.4 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.6-7.2 QB GLN 105 - QG GLU 125 far 0 60 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 6.8-8.7 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 8.6-16.0 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.6-14.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.1 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.6-7.6 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 7.9-16.0 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 9.2-16.7 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.2-3.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.8-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.7-3.6 4.1=89, 4074/1.8=82, 4.5/1214=43, ~656=28...(23) H GLY 127 - HB3 GLU 125 far 2 89 3 - 3.4-8.2 H GLN 101 - HB3 GLU 125 far 0 73 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.2-2.7 4.1=70, 4073/1.8=65, 4.5/1213=38, 4.9/437=24...(23) H GLY 127 - HB2 GLU 125 far 13 89 15 - 2.2-7.0 H GLU 53 - HB2 GLN 101 far 0 53 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 QA GLY 128 - HB3 PRO 126 far 4 73 5 - 4.4-7.0 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.3-6.5 HA3 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-5.9 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 6.7-23.4 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.5-8.1 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.1-8.4 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.5-17.6 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 9.8-19.5 Violated in 15 structures by 0.27 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.2-6.4 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 125 + HD3 PRO 126 OK 88 100 100 88 2.1-3.0 4083/1.8=65, 3.8=48, ~606=16, 1453/2.2=10...(6) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.2-12.4 Violated in 2 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 125 + HD2 PRO 126 OK 90 100 100 90 2.0-3.0 4082/1.8=69, 3.8=51, 3.0/606=19, 1453/2.2=10...(6) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 8.0-9.1 H GLN 105 + HB3 PRO 126 far 0 99 0 - 9.3-19.1 Violated in 20 structures by 4.59 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 7 71 10 - 3.0-7.6 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.3-7.2 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.9-3.8 3.9=87, 656/1.8=78, 2.9/4105=52, ~437=41...(32) Violated in 6 structures by 0.01 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.85: HB2 LEU 96 + HG3 GLN 101 OK 85 87 98 100 3.0-4.6 4096/1.8=89, ~3599=73, 3.2/4092=61, 1198/3.4=59...(38) HG12 ILE 100 - HG3 GLN 101 far 7 92 8 - 4.4-8.8 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.0-12.6 Violated in 3 structures by 0.02 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.28: QB ALA 102 + HG3 GLN 101 OK 28 76 38 100 4.7-5.6 2.9/4104=61, 4.8/4089=51, 5.9=43, ~1213=41...(18) Violated in 20 structures by 0.81 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 4.2-5.1 3503/1.8=88, 3.2/4090=62, 3331/4089=61, 4065/2.9=59...(43) Violated in 19 structures by 0.31 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 2 out of 7 assignments used, quality = 0.91: QQG VAL 104 + HG3 GLN 101 OK 76 83 93 99 3.4-5.1 3596/1.8=64, 3512/2.9=47, 1211/4104=40, 3591/4092=39...(17) HB3 LEU 96 + HG3 GLN 101 OK 61 63 98 100 2.9-4.9 3599/1.8=70, 1.8/4090=67, ~4096=57, 3.2/4092=52...(40) QG2 ILE 100 - HG3 GLN 101 far 2 99 3 - 4.8-7.8 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 5.5-8.2 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.5-8.4 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.0-10.3 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.6-11.5 Violated in 2 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.94: HA PRO 98 + HG3 GLN 101 OK 92 100 95 97 1.6-5.3 469/4105=61, 4095/1.8=50, 3437/5.1=37, 3448/5.9=30...(11) HA ALA 102 + HG3 GLN 101 OK 23 71 33 100 4.2-6.5 2.1/4091=71, 2.9/4104=59, 5.4/4089=42, ~1213=39...(14) HA GLU 99 - HG3 GLN 101 far 0 99 0 - 5.6-8.5 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.72: HA PRO 98 + HG2 GLN 101 OK 52 100 55 94 3.3-6.1 469/4109=49, 4094/1.8=46, 4.5/3518=32, 3437/5.1=26...(11) HA ALA 102 + QG GLN 105 OK 42 43 100 99 1.9-3.7 2.1/4097=65, 1587/2.1=54, 1588=54, 513/1215=42...(10) HA ARG 103 - QG GLN 105 far 6 43 15 - 4.0-6.6 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.5-6.5 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.0-8.1 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 6.5-8.9 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.6-9.4 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.69: HB2 LEU 96 + HG2 GLN 101 OK 69 71 98 100 1.7-3.2 4090/1.8=57, 3.2/3503=52, 1198/1194=44, 1.8/3599=41...(36) HG12 ILE 100 - HG2 GLN 101 far 10 99 10 - 4.0-7.8 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.9-9.7 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 7.8-12.2 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 7.9-10.9 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.44: QB ALA 102 + QG GLN 105 OK 44 46 98 98 3.3-4.7 2.1/1588=66, ~1587=49, 1796=44, ~496=34...(11) QB ALA 102 - HG2 GLN 101 far 0 76 0 - 5.6-6.0 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 8.0-10.4 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 8.9-12.3 Violated in 20 structures by 0.47 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 9 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 94 100 100 94 2.2-2.9 2.9=65, 3.0/656=25, 4.1/4109=16, 4.6/1194=15...(20) HG3 GLN 101 - QG GLN 105 far 4 70 5 - 3.0-7.6 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.5-8.0 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.5-8.1 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.4-8.9 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.3-10.0 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 8.9-11.4 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-2.8 2.9=100 HB3 PRO 98 - HG3 GLN 101 far 2 68 3 - 3.8-8.0 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 6.3-8.4 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.1-13.7 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.8-4.1 3.4=100 HE22 GLN 105 + HG3 GLN 101 OK 31 97 43 76 3.9-7.7 1229=42, 1229/2.9=34, 497/6.7=22, 7.3/4093=11 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.95: H LEU 96 + HG3 GLN 101 OK 95 97 98 100 4.4-5.6 1183/1.8=88, 1186/4090=72, 1188/4092=66, 462/4089=65...(14) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 8.6-9.3 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 9.2-13.9 Violated in 3 structures by 0.05 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.67: H ILE 100 + HG3 GLN 101 OK 67 100 68 100 3.6-7.0 231/4105=83, 235/3456=59, 3532/2.9=51, 6.4/4089=41...(16) H ARG 103 - HG3 GLN 101 far 12 100 13 - 5.5-6.5 Violated in 8 structures by 0.72 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.9-3.6 3.4=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.4-4.5 1213/2.9=90, 1214/2.9=87, 5.1=77, 3.6/4089=72...(16) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-4.7 4109/1.8=82, 1135/2.9=79, 2.9/4089=66, 4.9=57...(29) Violated in 8 structures by 0.22 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.5-3.7 3.4=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 105 - HG2 GLN 101 far 17 97 18 - 4.2-8.4 HE22 GLN 101 - QG GLN 105 far 12 68 18 - 2.6-10.0 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-2.8 3.4=100 HE21 GLN 101 - QG GLN 105 far 7 70 10 - 3.8-9.3 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.6-6.4 H ALA 95 - QG GLN 105 far 0 65 0 - 8.3-12.5 H LEU 122 - HG2 GLN 101 far 0 83 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.1-5.1 1213/2.9=84, 1214/2.9=80, 4104/1.8=70, 3.6/656=67...(17) H GLY 106 + QG GLN 105 OK 63 63 100 100 2.4-4.8 4.3=100 H ALA 102 + QG GLN 105 OK 44 70 63 99 4.1-5.9 2.9/4097=71, 2.9/1588=67, ~1587=47, 1211/5.4=39...(8) H GLY 106 - HG2 GLN 101 far 0 96 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.9-4.4 1135/2.9=72, 4105/1.8=68, 2.9/656=62, 4.1/437=53...(28) H GLN 101 - QG GLN 105 far 0 70 0 - 5.7-7.9 Violated in 8 structures by 0.19 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 52 OK 99 100 100 99 1.7-2.4 1.8/241=55, 2.3/243=48, 1751/252=34, 49/2.2=33...(17) HA GLU 54 - QD TYR 52 far 2 97 3 - 4.1-4.7 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 5.1-6.5 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.7-7.2 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.93: HA TYR 52 + QD TYR 52 OK 93 100 100 93 2.0-3.2 3.7=47, 3.0/62=35, 2073/150=24, 2068/2.2=23...(11) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 5.1-5.6 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.4-10.2 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.8-10.4 Violated in 11 structures by 0.10 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 2.7-3.4 46/2.2=80, 1605/244=65, ~230=40, 2.3/245=39...(10) Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QD TYR 52 far 0 73 0 - 5.8-7.9 HA THR 56 + QD TYR 52 far 0 95 0 - 7.0-8.4 HA ALA 55 + QD TYR 52 far 0 95 0 - 7.8-8.2 HA ALA 117 + QD TYR 52 far 0 71 0 - 9.9-10.7 Violated in 20 structures by 2.71 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + QE TYR 52 OK 99 99 100 99 1.8-2.1 2.3/230=52, 42/2.2=51, 1605/233=50, 3.6/48=41...(14) Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QE TYR 52 far 0 73 0 - 5.9-7.7 HA ALA 55 + QE TYR 52 far 0 95 0 - 6.4-7.4 HA THR 56 + QE TYR 52 far 0 95 0 - 6.5-7.5 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.2-9.0 Violated in 20 structures by 2.05 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.89: HD2 PRO 58 + QE TYR 52 OK 89 92 100 97 2.8-3.4 3.0/230=48, 3.6/46=47, 2145/238=31, 1.8/2160=29...(10) HA TYR 52 - QE TYR 52 far 2 100 3 - 4.3-4.9 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 97 + QE TYR 52 OK 98 99 100 99 2.3-3.7 40/2.2=57, 1.8/228=37, 2.3/231=32, ~241=29...(17) HA GLU 54 + QE TYR 52 OK 95 99 100 95 2.1-3.4 2183=55, 101/2190=34, 2184/2.2=29, 2.5/232=23...(15) HD3 PRO 58 - QE TYR 52 far 5 97 5 - 2.8-4.5 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 6.9-7.8 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.8-10.3 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.50: HA TRP 72 + HD1 TRP 72 OK 50 85 70 84 2.7-4.2 1632/223=41, 4.5=34, 3.0/220=28, 3.6/316=18...(8) Violated in 13 structures by 0.31 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.47: HA PRO 40 + HD1 TRP 72 OK 47 99 50 95 2.9-6.8 1631/223=53, 3.8/221=46, 2.2/1567=44, 1546/222=39...(7) Violated in 16 structures by 1.06 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 41 + HD1 TRP 72 OK 89 99 93 96 3.7-5.6 160/54=60, 5.3/51=46, 4.8/1567=44, 6.0/221=38...(6) HA LEU 87 - HD1 TRP 72 far 0 76 0 - 9.2-12.1 Violated in 15 structures by 0.32 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HD1 TRP 72 far 15 100 15 - 4.9-8.3 HA LEU 68 + HD1 TRP 72 far 13 73 18 - 5.2-10.3 HA3 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.9-10.2 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 7.0-9.1 Violated in 18 structures by 1.40 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.38: H ARG 44 + HD1 TRP 72 OK 38 87 45 98 3.2-6.0 3.5/223=68, 647=58, 160/52=45, 4.0/226=43...(8) Violated in 14 structures by 0.87 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 2 81 3 - 4.9-6.0 H ARG 103 + QE TYR 52 far 0 90 0 - 8.4-9.4 Violated in 20 structures by 1.40 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H ALA 63 + QE TYR 52 far 0 87 0 - 7.2-8.2 H ALA 117 + QE TYR 52 far 0 93 0 - 7.8-8.6 H GLY 94 + QE TYR 52 far 0 60 0 - 8.3-9.4 H HIS 51 + QE TYR 52 far 0 81 0 - 8.7-9.3 Violated in 20 structures by 2.53 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 101 + QE TYR 52 far 0 63 0 - 7.1-8.7 H LEU 122 + QE TYR 52 far 0 100 0 - 7.1-8.6 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 7.8-9.2 Violated in 20 structures by 2.28 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 98 99 100 99 3.6-4.5 150/2.2=61, 4.0/229=53, 2073/2068=45, 2093/2087=37...(13) H GLU 54 + QE TYR 52 OK 86 87 100 99 2.6-3.8 3.0/2183=65, 4.4/2190=44, 3.2/2193=42, 61/2.2=37...(17) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 50 + QD TYR 52 OK 89 93 100 95 3.6-4.2 266/244=55, 262/2.1=48, 1723/246=38, 72/3.7=38...(8) Violated in 20 structures by 0.52 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QD TYR 52 OK 97 99 100 98 2.0-3.5 2073/41=61, 150=51, 2093/2088=34, 4.6/62=32...(12) H GLU 54 + QD TYR 52 OK 83 87 98 98 3.1-4.2 3.0/2184=38, 4.5/150=28, 4.4/2088=28, ~2183=27...(20) Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 3.9-4.2 3.0/41=71, 791/2.1=70, 149=58, 1727/246=43...(17) Violated in 20 structures by 0.36 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H THR 56 + QD TYR 52 far 0 99 0 - 5.5-6.5 H HIS 51 + QD TYR 52 far 0 100 0 - 6.6-7.3 H ALA 63 + QD TYR 52 far 0 100 0 - 6.9-7.6 Violated in 20 structures by 1.29 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.74: HA GLU 53 + HE1 HIS 51 OK 74 78 98 97 2.9-4.9 3.3/258=66, 3.0/259=65, 3.0/260=61, 67/4.2=38 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.3-10.2 HA THR 56 - HE1 HIS 51 far 0 100 0 - 9.4-11.0 Violated in 2 structures by 0.06 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.24: HA GLU 53 + HD2 HIS 51 OK 24 100 30 81 3.3-5.4 96/2089=55, 5.4/69=32, 64/4.2=31, 6.4/152=11 HA THR 56 - HD2 HIS 51 far 0 90 0 - 8.5-11.8 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 9.9-13.2 Violated in 19 structures by 0.91 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.53: HA TYR 52 + HD2 HIS 51 OK 53 63 100 85 4.1-4.5 5.4/67=37, 5.9/320=31, 2084/2089=29, 3.0/152=28...(8) HA PHE 50 - HD2 HIS 51 far 0 96 0 - 5.2-7.2 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.5-13.7 Violated in 19 structures by 0.10 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.3-5.7 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.3-6.5 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 1.9-3.1 2.1/266=75, 2258=69, ~277=38, 3.6/78=35...(6) HB THR 56 - QE PHE 50 far 0 65 0 - 4.8-8.0 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.75: HA TYR 52 + QE PHE 50 OK 75 78 100 96 2.7-3.5 2.5/262=54, 3.7/60=45, 2071=40, 3.6/797=30...(10) HA PHE 50 - QE PHE 50 far 11 87 13 - 4.5-5.1 HA GLN 64 - QE PHE 50 far 0 100 0 - 4.6-6.2 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.94: H HIS 51 + QD PHE 50 OK 94 95 100 99 2.5-3.7 796/81=65, 4.4=65, 781/2.5=49, 140/4.6=33...(12) H ALA 63 - QD PHE 50 far 0 90 0 - 6.7-7.6 H THR 56 - QD PHE 50 far 0 100 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.80: H HIS 51 + QE PHE 50 OK 80 81 100 100 3.8-4.6 4.6/263=46, 4.6/261=44, 142/2.2=41, 2406/272=38...(14) H GLY 94 - QE PHE 50 far 3 60 5 - 5.1-8.6 H ALA 63 - QE PHE 50 far 0 87 0 - 5.5-6.1 H GLU 90 - QE PHE 50 far 0 100 0 - 8.4-11.1 Violated in 3 structures by 0.02 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 5 assignments used, quality = 0.00: H LEU 68 + QE PHE 50 far 0 99 0 - 6.1-8.1 H GLN 59 + QE PHE 50 far 0 90 0 - 7.9-8.4 H LEU 89 + QE PHE 50 far 0 100 0 - 8.4-10.5 H ALA 116 + QE PHE 50 far 0 100 0 - 9.2-10.9 H GLN 101 + QE PHE 50 far 0 98 0 - 9.4-12.1 Violated in 20 structures by 1.94 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.68: H LEU 62 + QE PHE 50 OK 68 71 100 97 4.5-4.9 3.6/266=79, 3.6/71=74, 887/271=38, 2392/270=6 Violated in 14 structures by 0.12 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 + QD PHE 50 far 0 76 0 - 6.7-7.2 Violated in 20 structures by 2.43 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 + QD PHE 50 far 11 87 13 - 4.7-6.2 H LEU 93 + QD PHE 50 far 0 95 0 - 6.0-7.3 H LEU 62 + QD PHE 50 far 0 65 0 - 6.2-6.6 HE1 HIS 51 + QD PHE 50 far 0 97 0 - 7.9-8.7 Violated in 16 structures by 0.56 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 50 + QD PHE 50 OK 97 100 100 97 2.6-3.2 3.7=59, 796/75=38, 2035/281=22, ~772=19...(15) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.2-6.3 Violated in 3 structures by 0.01 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 91 + QD PHE 50 far 14 96 15 - 4.4-6.5 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.9-8.8 HA LEU 89 + QD PHE 50 far 0 78 0 - 7.7-9.1 HA PRO 112 + QD PHE 50 far 0 78 0 - 8.8-10.1 HA GLN 59 + QD PHE 50 far 0 100 0 - 9.5-10.1 Violated in 20 structures by 1.48 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.94: HA PHE 92 + QE PHE 50 OK 94 96 100 98 1.9-4.7 3240/2.2=71, 2394/271=65, 3232/267=53, 3229/272=49 HA GLN 91 - QE PHE 50 far 2 97 3 - 5.3-8.3 HA PRO 112 - QE PHE 50 far 0 100 0 - 7.6-10.0 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.7-8.4 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.0-10.9 Violated in 5 structures by 0.03 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 3.0-3.8 1150=87, 3.0/87=65, 1159/293=52, 3155/88=51...(14) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: H CYS 69 + HZ PHE 47 far 7 96 8 - 5.1-7.2 Violated in 20 structures by 1.79 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 91 + HZ PHE 47 OK 97 100 100 97 4.4-4.8 3.0/85=63, 4.0/295=54, 2.5/288=42, ~98=38...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 5.8-7.1 HA PRO 112 - HZ PHE 47 far 0 97 0 - 8.0-9.4 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.5-10.4 Violated in 19 structures by 0.24 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 88 + HZ PHE 47 OK 95 96 100 99 1.7-2.6 3153=56, 95/2.2=51, 3.2/294=44, 3.2/293=43...(15) HA3 GLY 94 - HZ PHE 47 far 0 60 0 - 7.8-8.6 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 3.9-8.4 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.4-9.0 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.88: H CYS 69 + QE PHE 47 OK 88 100 90 99 3.7-5.6 200/2.2=71, 986/311=59, 984/312=45, 199=37...(9) Violated in 14 structures by 0.38 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 7.8-9.0 Violated in 20 structures by 3.86 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.89: HA GLN 91 + QE PHE 47 OK 70 73 98 98 4.1-4.9 3.0/98=56, 2.5/314=38, 3.6/425=38, ~1150=37...(10) HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.1-3.8 102/2.2=74, 3.0/315=67, 3.7/319=61, 3.7/2397=56...(13) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 2.1-3.0 88/2.2=82, 3154=76, 3.2/316=57, 3.2/2762=47...(19) HA3 GLY 94 - QE PHE 47 far 0 60 0 - 7.1-8.3 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.97: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.4-4.6 200=76, 91/2.2=65, 4.3/301=48, 194/97=44...(11) H LEU 65 + QD PHE 47 OK 23 60 40 97 4.4-5.5 3.0/102=61, 4.0/302=46, 4.9/2404=41, 4.9/2398=37...(9) Violated in 2 structures by 0.01 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.34: H ARG 70 + QD PHE 47 OK 34 100 35 97 4.8-6.6 194/200=55, 4.3/2547=47, 992/3165=44, 4.3/2542=42...(9) H LEU 73 - QD PHE 47 far 0 60 0 - 6.8-8.4 H GLU 41 - QD PHE 47 far 0 100 0 - 9.6-10.6 Violated in 20 structures by 1.07 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.62: H GLN 91 + QE PHE 47 OK 62 63 100 100 3.9-4.7 1150/2.2=51, ~87=43, 4.0/3205=39, 4.6/425=38...(15) H ARG 70 - QE PHE 47 far 0 90 0 - 5.7-7.1 Violated in 1 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 far 2 60 3 - 3.4-7.4 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.2-8.0 H GLU 67 - QD PHE 47 far 0 85 0 - 4.9-6.4 H TRP 72 - QD PHE 47 far 0 76 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 47 + QD PHE 47 OK 98 98 100 100 2.8-3.6 3.7=85, 3.0/131=42, 3.6/137=33, 1975/306=33...(14) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.3-8.7 Violated in 1 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 1.8-2.9 3.0/302=58, 3.7/2404=56, 2386=55, 3.7/2398=49...(13) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.7-6.2 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 8 assignments used, quality = 0.57: HA LEU 45 + QD PHE 47 OK 42 90 58 82 4.0-5.5 673/131=37, 1958/137=36, 8.0/1837=14, 748/1987=14...(9) HA ARG 66 + QD PHE 47 OK 25 81 33 97 4.6-6.3 3844/3165=41, 5.4/102=36, 3845/2761=31, 6.3/2404=28...(15) HA LEU 84 - QD PHE 47 far 0 90 0 - 5.9-7.5 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.1-7.3 HA3 GLY 94 - QD PHE 47 far 0 78 0 - 8.5-9.6 HA2 GLY 94 - QD PHE 47 far 0 98 0 - 9.3-10.7 HA LYS 80 - QD PHE 47 far 0 97 0 - 9.4-11.7 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 9.8-10.8 Violated in 20 structures by 0.43 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.0-3.6 440=100, 444/2.4=81, 421/4.5=49, 1173/147=42...(22) H LEU 62 + QD PHE 92 OK 98 98 100 100 3.4-4.5 186=74, 187/2.2=60, 888/147=58, 3.0/1852=52...(11) H GLN 64 - QD PHE 92 far 0 100 0 - 6.0-7.5 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: HA LEU 62 + QD PHE 92 OK 99 100 100 99 2.4-4.6 779/147=61, 1852=58, 2368/2395=47, 3.0/186=47...(11) HA LEU 93 + QD PHE 92 OK 65 65 100 100 3.0-4.2 112/2.2=67, 3.0/440=59, 3332/148=39, 3.9/3296=35...(15) HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.4-6.2 HA GLU 113 - QD PHE 92 far 0 85 0 - 5.4-6.9 HA3 GLY 94 - QD PHE 92 far 0 78 0 - 6.5-7.4 HA2 GLY 94 - QD PHE 92 far 0 98 0 - 6.6-7.6 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.1-9.4 HA VAL 104 - QD PHE 92 far 0 87 0 - 8.2-9.6 HA LEU 84 - QD PHE 92 far 0 90 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: HA PRO 112 + QD PHE 92 OK 98 100 100 98 2.4-3.3 111/2.2=57, 3742/1687=42, 3744/3200=32, 3746/147=32...(15) HA PHE 92 + QD PHE 92 OK 95 96 100 99 2.1-3.1 3.7=75, 2394/2395=40, 3.6/440=37, 3.0/129=36...(20) HA GLN 59 - QD PHE 92 far 0 71 0 - 6.2-7.0 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.5-6.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.9-8.5 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.3-10.1 HA GLN 105 - QD PHE 92 far 0 99 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 2.0-3.3 233/158=68, 115/2.2=64, 140/2.2=56, 240/167=47...(13) Violated in 0 structures by 0.00 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 1.6-2.4 2.3/156=77, 2.3/159=72, 116/2.2=68, 1605/158=63...(16) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.82: HA PRO 112 + QE PHE 92 OK 82 97 95 90 3.6-4.5 3742/1688=40, 3746/166=31, 108/2.2=30, ~144=17...(12) HA PHE 92 - QE PHE 92 far 2 73 3 - 4.3-5.0 HA GLN 59 - QE PHE 92 far 0 95 0 - 5.0-6.3 HB3 SER 111 - QE PHE 92 far 0 71 0 - 8.3-9.0 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.4-8.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.5-9.1 HA GLN 105 - QE PHE 92 far 0 100 0 - 9.1-10.4 Violated in 20 structures by 0.53 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.62: HA LEU 93 + QE PHE 92 OK 62 65 98 97 3.4-4.9 3.9/164=58, 3332/165=42, ~440=36, 107/2.2=29...(10) HA LEU 62 - QE PHE 92 poor 20 100 20 - 4.2-5.9 HA GLU 113 - QE PHE 92 far 0 85 0 - 5.1-6.6 HA VAL 104 - QE PHE 92 far 0 87 0 - 6.9-8.3 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.9-7.8 HA2 GLY 94 - QE PHE 92 far 0 98 0 - 7.8-8.8 HA3 GLY 94 - QE PHE 92 far 0 78 0 - 8.1-8.9 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.7-11.0 Violated in 16 structures by 0.31 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.4-6.6 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 7.7-10.9 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + HZ PHE 92 OK 93 93 100 100 3.5-4.2 109/2.2=77, 233/171=60, 3974/181=54, 46/116=53...(11) Violated in 0 structures by 0.00 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 2.5-3.7 2.3/170=86, 2.3/168=86, 110/2.2=63, 46/115=55...(12) Violated in 0 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 99 1.9-3.0 2.1/176=58, 3892=36, 2136/168=34, ~162=33...(18) HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.9-5.9 HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.8-6.8 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.83: HZ3 TRP 72 + HZ2 TRP 72 OK 83 89 100 93 4.3-4.3 4.3=64, 3089/192=35, ~325=33, 218/198=32...(10) HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 0.58 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.22: HA LEU 87 + HH2 TRP 72 OK 22 96 25 93 4.0-6.8 847/204=65, 3.9/205=47, 4.3/203=28, 5.4/3072=26...(7) Violated in 20 structures by 1.39 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + HZ2 TRP 72 far 5 100 5 - 4.8-7.9 Violated in 20 structures by 2.31 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 2.4-2.6 1.8/124=72, 4.2=71, 212/2.5=51, 2638/123=31...(11) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.63: HA CYS 69 + HE3 TRP 72 OK 63 98 70 91 2.0-7.0 213/2.5=58, 2553/124=38, 2638/122=35, 247/6.0=24...(8) Violated in 5 structures by 0.68 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 3.3-4.0 1.8/122=77, 4.2=76, ~212=41, 2633/125=36...(14) Violated in 5 structures by 0.03 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.68: QB ALA 43 + HE3 TRP 72 OK 68 98 70 99 2.8-7.1 2633/124=58, 223/5.1=52, 1632/5.1=51, 2635/122=51...(9) ?HB3 LEU 73 - HE3 TRP 72 poor 17 46 38 - 3.3-6.9 QG ARG 48 - HE3 TRP 72 far 13 100 13 - 5.2-12.2 QG ARG 46 - HE3 TRP 72 far 2 60 3 - 5.4-13.1 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.6-11.4 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 9.1-12.9 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 9.9-14.6 Violated in 6 structures by 0.42 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.9-4.2 4.5=96, 3250/2.4=78, 2401/2395=50, 2317/147=50...(20) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.86: H ALA 117 + QE PHE 92 OK 70 100 70 99 4.6-5.9 1294/162=70, 1295/1688=66, 533/964=54, 1290/156=45...(10) H ALA 61 + QE PHE 92 OK 55 57 98 99 4.3-5.2 2.9/158=85, 4.6/187=43, ~171=43, 869=37...(11) H GLY 94 - QE PHE 92 far 0 90 0 - 6.1-7.2 H GLU 90 - QE PHE 92 far 0 96 0 - 7.9-8.9 Violated in 9 structures by 0.06 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 99 4.3-5.2 4.0/163=66, 582=54, 4.0/3977=54, 627/2.2=49...(12) Violated in 17 structures by 0.25 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + QE PHE 92 OK 99 99 100 100 3.6-4.9 187=83, 882/158=75, 186/2.2=68, 888/166=61...(14) H LEU 93 + QE PHE 92 OK 70 78 90 100 4.1-5.3 3.0/112=69, 440/2.2=64, 767/164=56, 4.4/154=55...(13) H GLN 64 - QE PHE 92 far 0 89 0 - 7.1-8.5 H ALA 102 - QE PHE 92 far 0 57 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + QE PHE 92 OK 99 99 100 100 4.6-5.5 3.6/110=62, 4.1/156=59, 4.1/159=55, 840/162=48...(11) H ALA 116 + QE PHE 92 OK 97 97 100 100 2.8-4.2 964=82, 2.9/162=80, 982/1688=75, ~117=53...(16) H GLN 101 - QE PHE 92 far 0 100 0 - 7.4-8.5 H LEU 89 - QE PHE 92 far 0 96 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.30: HE ARG 48 + HH2 TRP 72 OK 30 100 50 60 3.2-10.0 1345=40, 2.5/1982=19, 2.9/1988=14, ~1988=4 Violated in 11 structures by 1.29 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: H ARG 70 + HE3 TRP 72 far 17 100 18 - 5.2-8.7 H GLU 41 + HE3 TRP 72 far 5 100 5 - 4.1-8.5 Violated in 19 structures by 1.06 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 6.6-10.2 H CYS 49 + HE3 TRP 72 far 0 90 0 - 7.8-14.0 Violated in 20 structures by 3.36 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 + HZ2 TRP 72 far 0 76 0 - 6.9-9.5 Violated in 20 structures by 4.18 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 7.8-10.0 HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 7.9-11.3 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 8.1-12.5 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 8.7-10.9 Violated in 20 structures by 3.03 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.89: QE TYR 52 + QD PHE 92 OK 89 92 98 100 3.9-5.3 109/2.2=86, 115/3.8=61, 240/153=55, 239/148=51...(8) Violated in 8 structures by 0.22 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.4 2.4=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 0 100 0 - 6.1-7.2 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 7.5-8.6 QB GLN 107 + QD PHE 92 far 0 65 0 - 8.7-10.9 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 9.1-11.1 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.7-10.6 Violated in 20 structures by 1.74 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.99: HB3 PRO 112 + QD PHE 92 OK 90 100 95 95 3.4-4.6 ~111=35, 3751/147=35, 2.3/108=34, 1166/4.5=28...(12) QB ALA 61 + QD PHE 92 OK 88 89 100 99 2.0-3.2 158/2.2=71, 171/3.8=36, 1598/2395=34, 233/140=33...(14) HB2 LEU 93 - QD PHE 92 far 14 83 18 - 2.4-5.6 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.0-7.2 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.2-7.4 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.7-8.9 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 9.1-13.2 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QD PHE 92 OK 97 99 100 98 2.0-3.1 1687=74, 1688/2.2=53, 1678/147=29, 1679/148=25...(15) HG LEU 62 + QD PHE 92 OK 65 83 80 99 2.3-4.7 2.1/147=54, ~166=29, ~2309=26, 180/2.2=26...(20) QB ALA 55 - QD PHE 92 far 0 83 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.9-2.9 2308=96, 166/2.2=64, 2361/2395=44, 1678/1687=40...(26) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 3.6-4.4 165/2.2=70, 2.1/153=55, 3353=51, 182/3.8=41...(20) Violated in 8 structures by 0.06 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 65 + QD PHE 92 OK 82 83 100 98 2.3-3.2 2395=52, 2.1/2402=37, 2261/147=34, 2394/3.7=30...(22) QD2 LEU 93 + QD PHE 92 OK 55 73 80 94 1.9-4.7 164/2.2=56, 767/440=32, 3318/148=31, 2.1/3284=26...(12) Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.96: QG1 VAL 88 + QD PHE 92 OK 90 100 93 97 3.8-4.7 2262/147=54, 2760=42, 1169/4.5=33, 886/186=27...(12) QD1 LEU 93 + QD PHE 92 OK 61 63 100 97 1.9-4.3 ~164=44, 766/440=41, 2.1/3284=40, 2.1/3289=35...(13) HB3 LEU 96 - QD PHE 92 far 0 95 0 - 4.7-7.0 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.2-6.6 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 5.6-7.5 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.0-7.5 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.7-8.3 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.6-9.9 Violated in 5 structures by 0.02 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.64: QG1 VAL 119 + QD PHE 92 OK 64 65 100 98 3.9-4.7 3973/2.2=54, 3319/148=45, ~3977=41, 3949/153=33...(13) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.1-9.2 Violated in 19 structures by 0.34 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.99: HB3 PRO 58 + QD PHE 92 OK 93 98 95 100 4.3-5.1 159/2.2=67, 170/3.8=59, ~156=50, ~2170=42...(15) HB2 PRO 112 + QD PHE 92 OK 92 93 100 99 3.8-5.0 2266/147=55, ~111=52, 1.8/144=47, 2.3/108=44...(11) HG2 PRO 109 - QD PHE 92 far 4 78 5 - 4.9-6.1 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.3-7.5 QB GLN 59 - QD PHE 92 far 0 68 0 - 7.4-8.0 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 7.7-10.3 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.5-9.7 QB GLN 105 - QD PHE 92 far 0 97 0 - 9.2-11.3 Violated in 8 structures by 0.07 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 96 + QD PHE 92 OK 96 99 98 100 3.1-4.5 2.1/148=87, 167/2.2=81, 183/3.8=59, ~165=58...(14) Violated in 0 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.77: HB2 PHE 92 + QE PHE 92 OK 77 83 100 93 4.4-4.4 4.4=62, 3238/166=26, 6.3/112=20, 429/6.5=20...(10) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 8.1-12.2 Violated in 20 structures by 0.60 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 5.6-6.9 Violated in 20 structures by 1.91 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.3-3.3 168/2.2=83, 1.8/159=73, 2.3/110=64, 2170=62...(23) HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.5-8.6 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 6.9-9.3 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 6.9-8.1 QG GLN 105 - QE PHE 92 far 0 97 0 - 8.4-10.8 HG2 GLU 81 - QE PHE 92 far 0 63 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.98: HB VAL 119 + QE PHE 92 OK 93 98 95 100 3.4-5.0 2.1/163=82, 2.1/3977=61, ~174=50, ~181=47...(13) HG2 PRO 58 + QE PHE 92 OK 67 87 78 100 4.3-5.1 2.3/156=65, 2.3/159=62, ~170=46, ~168=46...(16) HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.7-8.8 QG GLU 54 - QE PHE 92 far 0 92 0 - 6.7-9.6 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.8-8.6 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.4-9.9 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.4-8.7 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.9-10.5 Violated in 1 structures by 0.01 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 9 assignments used, quality = 0.86: QB ALA 61 + QE PHE 92 OK 86 89 100 97 2.1-3.2 171/2.2=44, 1666=40, 233/109=37, 144/2.2=29...(15) HB2 LEU 93 - QE PHE 92 far 6 83 8 - 3.2-6.6 HG LEU 118 - QE PHE 92 far 0 73 0 - 4.5-5.3 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.2-6.2 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.5-6.6 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.3-8.6 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.4-9.4 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.5-10.0 HB3 GLU 81 - QE PHE 92 far 0 60 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.1-3.5 170/2.2=78, 1.8/156=70, 2.3/110=58, ~168=52...(21) HG2 PRO 109 - QE PHE 92 poor 11 90 35 35 4.3-5.7 1685/1688=19, 3595/3580=14, 3889/3893=7 HB2 PRO 112 - QE PHE 92 far 0 99 0 - 5.2-6.0 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.0-6.8 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.1-7.0 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.4-8.7 QB GLN 105 - QE PHE 92 far 0 100 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + QE PHE 92 far 15 98 15 - 5.0-6.1 Violated in 20 structures by 1.25 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.8-4.3 176/2.2=70, 1657=54, 1618/166=46, ~117=45...(23) QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.4-7.7 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.2-9.6 Violated in 4 structures by 0.04 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.5-3.1 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=45...(20) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 5.7-8.1 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.52: QD2 LEU 93 + QE PHE 92 OK 52 60 95 92 1.9-4.8 3318/165=32, 3.9/112=32, 149/2.2=28, 3290=26...(11) QD1 LEU 65 - QE PHE 92 far 14 92 15 - 3.8-4.9 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.9-11.2 QD1 LEU 84 - QE PHE 92 far 0 60 0 - 10.0-12.4 Violated in 6 structures by 0.12 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.7-3.6 148/2.2=66, 3354=64, 2.1/167=63, 3951/163=59...(19) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 3.3-4.1 147/2.2=72, 2309=72, 1618/162=47, 3746/111=45...(23) Violated in 7 structures by 0.05 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QE PHE 92 OK 97 100 98 100 2.3-3.6 3349=89, 2.1/165=78, 3949/163=65, 183/2.2=62...(16) Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.9-3.0 1.8/170=73, 156/2.2=54, 2.3/116=49, 2136/117=39...(19) HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 7.5-9.2 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.7-10.7 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 8.9-11.4 QG GLN 105 - HZ PHE 92 far 0 97 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.99: HB VAL 119 + HZ PHE 92 OK 98 98 100 100 2.3-4.3 2.1/174=74, 2.1/181=68, 3960/117=44, 3966=42...(14) HG2 PRO 58 + HZ PHE 92 OK 74 87 85 100 3.6-4.8 2.3/170=69, 2.3/168=68, 3.8/116=38, ~156=34...(15) QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.1-10.8 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.4-11.0 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.4-9.6 QB GLN 107 - HZ PHE 92 far 0 83 0 - 8.5-11.2 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.1-11.0 Violated in 1 structures by 0.00 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.8-2.6 1.8/168=72, 159/2.2=52, 2.3/116=48, 1620/176=43...(19) HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.0-8.2 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.5-7.4 QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.9-7.7 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.5-8.5 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.73: QB ALA 61 + HZ PHE 92 OK 73 89 83 99 4.0-5.2 158/2.2=88, 233/115=55, 1605/116=47, ~869=30...(11) HG LEU 118 - HZ PHE 92 far 6 73 8 - 4.8-6.0 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 5.6-8.2 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.8-7.7 HG LEU 122 - HZ PHE 92 far 0 73 0 - 6.9-9.5 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.1-8.8 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.4-10.1 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.6-10.8 Violated in 19 structures by 0.55 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.8-2.8 3972=68, 163/2.2=64, 2.1/181=61, 3949/183=38...(18) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 2.5-4.2 2.1/117=77, 162/2.2=67, 1620/170=51, 2132/168=41...(17) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 7.1-9.5 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.1-11.8 Violated in 7 structures by 0.08 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 115 + HZ PHE 92 OK 99 100 100 99 3.2-4.2 1688/2.2=82, 1687/3.8=60, 4.6/176=46, 5.0/117=44...(8) HG LEU 62 + HZ PHE 92 OK 66 92 75 96 3.8-6.1 ~166=49, ~2309=45, ~2302=38, 180/2.2=36...(8) Violated in 1 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 115 + QE PHE 92 OK 99 100 100 99 1.7-2.1 1688=66, 1687/2.2=54, 3742/111=38, 1679/165=28...(15) HG LEU 62 + QE PHE 92 OK 65 92 75 94 2.7-5.2 2.1/166=48, ~147=29, ~2308=28, 884/187=25...(13) QB ALA 55 - QE PHE 92 far 0 71 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.8-3.6 3976=76, 2.1/174=75, 3977/2.2=50, ~163=42...(20) HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.8-4.1 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=60...(14) Violated in 0 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.91: QD2 LEU 96 + HZ PHE 92 OK 91 93 98 100 2.9-3.7 2.1/182=67, 167/2.2=66, 3949/174=65, 1753/181=57...(11) Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 44 + HH2 TRP 72 poor 16 81 20 - 4.6-7.1 HD2 ARG 70 + HH2 TRP 72 far 0 73 0 - 9.0-12.6 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 9.0-10.9 HD3 PRO 75 + HH2 TRP 72 far 0 68 0 - 9.1-12.9 Violated in 20 structures by 1.25 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 44 + HZ2 TRP 72 poor 19 83 23 - 4.4-6.0 QD ARG 74 + HZ2 TRP 72 far 0 99 0 - 7.7-10.3 HD3 PRO 75 + HZ2 TRP 72 far 0 71 0 - 8.5-12.3 HD2 ARG 70 + HZ2 TRP 72 far 0 71 0 - 9.1-12.1 Violated in 20 structures by 1.22 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.84: HD3 ARG 44 + HZ2 TRP 72 OK 84 100 88 96 2.9-4.8 200/2.5=56, 3.0/199=49, 1836/2.8=33, 1832/5.0=23...(10) HB2 CYS 69 - HZ2 TRP 72 far 7 99 8 - 3.7-8.8 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 6.8-9.7 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 10.0-14.0 Violated in 16 structures by 0.41 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 72 poor 19 68 28 - 3.1-8.8 QB GLU 90 + HZ2 TRP 72 far 0 97 0 - 6.8-10.0 Violated in 20 structures by 2.47 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 7.0-10.8 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 7.1-11.0 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.8-15.6 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 9.5-12.1 Violated in 20 structures by 3.17 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.57: HG LEU 87 + HZ2 TRP 72 OK 57 68 85 99 1.8-6.8 2.1/192=57, ~204=46, 264/2.8=43, 203/2.5=41...(13) HG LEU 86 - HZ2 TRP 72 far 2 76 3 - 3.4-8.6 QB LEU 84 - HZ2 TRP 72 far 2 65 3 - 4.7-9.1 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 4.9-7.8 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.0-7.9 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.5-9.0 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.6-9.8 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.7-9.7 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.3-14.1 Violated in 13 structures by 0.62 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.28: ?HB3 LEU 73 + HZ2 TRP 72 OK 28 84 43 78 3.3-6.3 255/2.8=66, 1781/198=33, 853/1935=5, 3169/3095=1 HB3 LEU 86 - HZ2 TRP 72 far 5 100 5 - 4.3-8.3 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 8.4-13.1 Violated in 19 structures by 1.09 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 87 + HZ2 TRP 72 OK 97 100 98 100 1.8-4.5 204/2.5=78, 2.1/190=68, 3134/198=50, 3089/119=50...(12) ?HB3 LEU 73 + HZ2 TRP 72 OK 26 100 38 69 3.3-6.3 1894/198=40, 1896/1935=19, 1895/1926=15, 2649/1853=14...(6) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 8.7-14.2 Violated in 2 structures by 0.03 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.79: QD2 LEU 86 + HZ2 TRP 72 OK 57 99 60 95 2.5-6.2 2.1/3081=60, ~3072=29, 3078/2.5=28, ~3074=28...(10) ?HB3 LEU 73 + HZ2 TRP 72 OK 52 100 60 87 3.3-6.3 259/2.8=67, 224/5.0=60 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 5.8-10.5 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.2-10.2 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 8.9-12.5 Violated in 9 structures by 0.19 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.66: ?HB3 LEU 73 + HZ2 TRP 72 OK 47 92 55 92 3.3-6.3 260/2.8=78, 225/5.0=52, 2650/1853=27 QD1 LEU 86 + HZ2 TRP 72 OK 35 71 53 95 2.3-5.9 3081=47, 3068/198=44, 2.1/193=36, ~3072=28...(11) Violated in 16 structures by 0.25 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HZ2 TRP 72 OK 97 100 98 100 2.0-4.5 2.9/199=74, 3.9/186=68, ~256=42, 226/5.0=39...(15) QD1 LEU 73 + HZ2 TRP 72 OK 91 96 95 100 2.4-5.6 2.1/198=90, 3.1/191=77, ~207=56, 3110/192=52...(23) ?HB3 LEU 73 - HZ2 TRP 72 poor 17 41 93 43 3.3-6.3 1777/198=17, 226/5.0=8, 261/2.8=7, 1915/1935=7...(7) QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.0-3.6 207/2.5=64, 3.1/191=59, 3068/3081=47, 3134/192=44...(22) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.89: HG3 ARG 44 + HZ2 TRP 72 OK 89 97 93 99 3.1-5.4 3.0/186=70, 263/2.8=45, ~200=36, ~253=28...(15) Violated in 12 structures by 0.34 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.77: HD3 ARG 44 + HH2 TRP 72 OK 77 100 80 97 3.3-6.3 186/2.5=76, ~199=34, 1836/5.0=30, 1833=26...(8) HB2 CYS 69 - HH2 TRP 72 far 2 99 3 - 3.3-7.6 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 6.1-9.9 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.3-12.9 Violated in 14 structures by 0.49 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.5-8.7 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 9.6-12.5 Violated in 20 structures by 3.22 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 8.2-10.1 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 8.4-11.2 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 8.8-11.6 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 9.9-17.3 Violated in 20 structures by 3.44 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 10 assignments used, quality = 0.76: HG LEU 87 + HH2 TRP 72 OK 65 68 95 100 1.8-5.2 2.1/204=91, 2.1/205=77, 190/2.5=72, 4.3/120=48...(14) HG LEU 86 + HH2 TRP 72 OK 31 76 43 97 3.9-7.8 2.9/3072=49, 2.9/3074=40, ~3081=38, 3066/207=34...(10) HB2 LEU 86 - HH2 TRP 72 far 11 87 13 - 3.8-7.5 QB ARG 48 - HH2 TRP 72 far 3 100 3 - 4.8-9.6 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 5.5-8.1 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 5.6-9.8 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.6-8.4 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.1-10.9 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 9.7-14.7 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 10.0-12.2 Violated in 4 structures by 0.04 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + HH2 TRP 72 OK 99 100 100 99 1.8-3.4 3090=73, 2.1/205=48, 3089/2.4=48, 192/2.5=36...(14) ?HB3 LEU 73 - HH2 TRP 72 far 2 100 3 - 3.2-7.3 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 9.4-12.8 Violated in 3 structures by 0.02 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.9-4.5 2.1/204=86, 3133/207=46, 3.9/120=46, 2.1/203=43...(17) ?HB3 LEU 73 - HH2 TRP 72 far 7 95 8 - 3.2-7.3 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.2-7.5 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.2-11.2 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 7.9-11.5 Violated in 6 structures by 0.09 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HH2 TRP 72 OK 91 96 95 100 2.9-5.5 2.1/207=82, 3110/204=70, 3115/205=63, ~198=51...(20) HB3 ARG 44 + HH2 TRP 72 OK 86 100 90 96 3.3-6.1 3.9/200=57, ~199=39, 195/2.5=31, 217/2.4=26...(12) ?HB3 LEU 73 - HH2 TRP 72 poor 11 41 28 - 3.2-7.3 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.4-3.6 198/2.5=69, 3134/204=68, 218/2.4=61, 3133/205=53...(22) Violated in 1 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.55: QD2 LEU 68 + HE3 TRP 72 OK 36 90 68 60 3.0-10.9 1633/125=38, 6.1/123=27, 278/8.8=7, 2531/6.0=5 ?HB3 LEU 73 + HE3 TRP 72 OK 29 100 30 98 3.3-6.9 2555/123=64, 1894/211=59, 753/6.2=43, 1895/210=34...(8) HG LEU 65 - HE3 TRP 72 far 0 71 0 - 8.0-15.0 Violated in 17 structures by 0.35 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.72: QD1 LEU 87 + HE3 TRP 72 OK 48 76 65 97 2.6-7.1 ~3089=46, ~215=44, 216/2.5=38, 3133/211=37...(10) HG LEU 73 + HE3 TRP 72 OK 46 60 78 99 3.2-5.9 2.1/211=68, ~218=40, 2.1/210=39, 216/2.5=31...(14) ?HB3 LEU 73 - HE3 TRP 72 poor 19 96 30 67 3.3-6.9 2636/122=20, 1932/211=17, 2634/124=14, 754/6.2=14...(9) QD1 LEU 84 - HE3 TRP 72 far 6 76 8 - 3.9-8.5 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.1-13.4 Violated in 4 structures by 0.12 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 73 + HE3 TRP 72 OK 84 99 85 100 2.3-5.5 2.1/211=71, 1925=52, ~218=43, 217/2.5=40...(17) HB3 ARG 44 + HE3 TRP 72 OK 65 99 80 82 2.7-5.6 5.8/125=29, 226/5.1=25, 217/2.5=24, 206/325=24...(8) ?HB3 LEU 73 - HE3 TRP 72 poor 13 40 33 - 3.3-6.9 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.2-13.9 Violated in 3 structures by 0.03 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 3.0-4.9 218/2.5=66, 207/325=56, 2.1/210=42, 198/5.0=41...(19) Violated in 11 structures by 0.17 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.78: HB2 TRP 72 + HZ3 TRP 72 OK 78 100 83 95 4.8-4.9 122/2.5=61, ~124=46, 2638/213=34, 6.4=24...(9) Violated in 20 structures by 0.87 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.56: HA CYS 69 + HZ3 TRP 72 OK 56 90 68 92 2.5-7.7 123/2.5=73, 2638/212=41, 2637/6.4=24, 247/8.1=12...(8) Violated in 12 structures by 0.91 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 5.2-8.4 HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.6-6.3 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 9.2-17.5 Violated in 20 structures by 1.52 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 87 + HZ3 TRP 72 OK 95 100 95 100 1.8-4.9 204/2.4=80, 3089=78, 3134/218=48, ~205=40...(11) ?HB3 LEU 73 - HZ3 TRP 72 far 7 100 8 - 3.3-7.4 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 7.3-14.8 Violated in 2 structures by 0.08 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.75: QD1 LEU 87 + HZ3 TRP 72 OK 55 76 73 99 1.9-6.2 2.1/215=74, ~204=49, 3094/2.5=45, 205/2.4=39...(10) HG LEU 73 + HZ3 TRP 72 OK 45 60 75 99 2.9-6.2 2.1/218=66, ~207=41, 2.1/217=39, ~211=39...(17) ?HB3 LEU 73 - HZ3 TRP 72 far 7 96 8 - 3.3-7.4 QD1 LEU 84 - HZ3 TRP 72 far 4 76 5 - 4.1-8.5 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 7.2-13.1 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.7-14.2 Violated in 2 structures by 0.06 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 2.4-5.2 2.1/218=76, 3110/215=67, ~207=49, ~211=47...(18) HB3 ARG 44 + HZ3 TRP 72 OK 60 97 80 77 2.2-6.9 206/2.4=32, 210/2.5=32, 195/4.3=21, 226/6.6=16...(7) ?HB3 LEU 73 - HZ3 TRP 72 poor 8 40 20 - 3.3-7.4 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.6-13.3 Violated in 2 structures by 0.01 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.5-4.8 207/2.4=70, 211/2.5=66, 3134/215=62, 198/119=49...(19) Violated in 3 structures by 0.04 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 94 97 100 96 2.7-3.3 3.8=61, 3.0/50=53, 2633/223=34, 750/316=18...(12) QB PRO 40 + HD1 TRP 72 OK 60 89 70 96 1.8-5.7 2.2/221=59, 2.2/51=55, 2.2/222=44, 1567=31...(10) HA ARG 44 - HD1 TRP 72 poor 19 83 23 - 2.7-7.0 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.31: HG2 PRO 40 + HD1 TRP 72 OK 31 76 48 87 3.4-7.7 1.8/222=54, 3.8/51=40, 2.2/1567=39, 6.0/52=16 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.0-8.5 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 7.1-14.3 Violated in 20 structures by 1.44 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.57: HG3 PRO 40 + HD1 TRP 72 OK 57 99 58 99 3.7-8.5 1.8/221=91, 2.2/1567=58, 1546/51=57, 6.0/52=26 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 8.6-12.6 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.1-13.9 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.2-11.1 Violated in 13 structures by 1.12 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.35: QB ALA 43 + HD1 TRP 72 OK 35 95 38 98 2.0-5.1 1651=55, 1632/50=44, 1631/51=36, 3.5/54=31...(14) ?HB3 LEU 73 - HD1 TRP 72 far 1 45 3 - 3.8-5.2 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 6.7-10.9 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.4-11.0 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 8.1-11.9 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 8.7-13.9 Violated in 16 structures by 1.10 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.49: ?HB3 LEU 73 + HD1 TRP 72 OK 49 100 65 76 3.8-5.2 259/2.6=66, 193/5.0=28 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 6.0-9.2 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 6.2-10.8 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 7.1-12.2 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 7.4-12.8 Violated in 19 structures by 0.72 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.36: ?HB3 LEU 73 + HD1 TRP 72 OK 36 91 45 88 3.8-5.2 260/2.6=77, 194/5.0=27, 2650/7.6=26 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 6.6-9.1 Violated in 19 structures by 0.86 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.86: HB3 ARG 44 + HD1 TRP 72 OK 86 97 90 98 2.5-5.7 4.0/54=48, 3.0/1842=37, 5.8/223=34, ~256=34...(16) QD1 LEU 73 - HD1 TRP 72 poor 17 73 23 - 3.1-6.7 ?HB3 LEU 73 - HD1 TRP 72 poor 10 43 70 35 3.8-5.2 1777/227=13, 283/5.9=7, 261/2.6=6, 755/316=5...(7) Violated in 14 structures by 0.52 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 73 + HD1 TRP 72 OK 92 99 93 100 3.5-5.4 1786=72, 3.1/225=65, 262/2.6=51, 198/5.0=40...(16) Violated in 14 structures by 0.27 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.5-3.9 241/2.2=81, ~40=63, 1.8/3423=54, 2.3/3429=53...(16) QD ARG 103 - QE TYR 52 far 0 100 0 - 7.6-9.9 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.6-12.4 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + QE TYR 52 OK 99 100 100 99 3.9-3.9 3.9=73, 2.5/2068=38, 1749/240=37, ~41=36...(17) HB2 ASP 120 - QE TYR 52 far 0 71 0 - 5.4-7.8 Violated in 20 structures by 0.39 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.92: HB2 PRO 58 + QE TYR 52 OK 92 95 98 100 2.4-4.1 2.3/46=77, 3.0/48=63, 1.8/232=45, 2131/238=44...(15) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 6.0-8.5 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 9.9-10.8 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.9-12.1 Violated in 13 structures by 0.19 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.99: HG2 PRO 97 + QE TYR 52 OK 98 99 100 99 2.7-3.7 243/2.2=49, 2.3/228=39, 2.3/49=32, 2726/3485=31...(15) QG GLU 54 + QE TYR 52 OK 71 93 80 96 1.9-5.1 2190=51, 3.3/2183=38, 2191/2.2=34, 2.1/232=29...(14) HG2 PRO 58 - QE TYR 52 far 9 89 10 - 3.8-4.8 HB VAL 119 - QE TYR 52 far 5 99 5 - 3.7-5.2 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.1-11.0 QG GLU 125 - QE TYR 52 far 0 68 0 - 9.1-13.5 Violated in 5 structures by 0.05 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 6 assignments used, quality = 0.84: HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.3-4.1 2.3/46=64, 1.8/230=59, 3.0/48=51, ~42=29...(16) QB GLU 54 + QE TYR 52 OK 56 60 98 96 2.0-4.1 2.1/2190=53, 2.5/2183=52, ~2191=27, ~2184=23...(13) HB3 PRO 97 - QE TYR 52 far 0 96 0 - 4.7-5.8 QB GLU 99 - QE TYR 52 far 0 100 0 - 5.6-7.5 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.3-9.0 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 7.2-9.6 Violated in 1 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 7 assignments used, quality = 0.93: QB ALA 61 + QE TYR 52 OK 93 96 100 98 2.7-3.3 244/2.2=61, 1664=47, 1605/46=33, 158/109=26...(14) HG LEU 122 - QE TYR 52 far 0 60 0 - 6.1-9.2 HG LEU 118 - QE TYR 52 far 0 60 0 - 7.6-8.7 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 7.8-9.7 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.1-9.8 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 8.2-12.1 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 8.9-10.3 Violated in 17 structures by 0.17 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.68: HG12 ILE 100 + QE TYR 52 OK 68 68 100 99 2.3-4.2 2.1/3485=77, ~249=54, ~3486=46, 3.2/237=34...(11) QB ALA 95 - QE TYR 52 far 0 98 0 - 5.5-6.2 QG ARG 66 - QE TYR 52 far 0 96 0 - 9.6-11.7 Violated in 2 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QE TYR 52 far 0 100 0 - 6.0-6.5 QB ALA 115 + QE TYR 52 far 0 73 0 - 6.2-7.1 QB ALA 102 + QE TYR 52 far 0 89 0 - 8.7-9.5 Violated in 20 structures by 1.48 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.85: QG2 THR 56 + QE TYR 52 OK 85 100 85 100 4.0-6.0 1768/233=68, 1769=65, 248/2.2=63, 894/871=40...(19) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 9.1-11.3 Violated in 19 structures by 0.55 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.99: QD1 ILE 100 + QE TYR 52 OK 96 97 100 99 1.9-4.2 249/2.2=62, 3485=61, 2.1/234=47, 3472/240=42...(10) QG2 ILE 100 + QE TYR 52 OK 87 98 93 95 3.2-4.4 3465/240=45, 3.0/3485=43, 3.2/234=38, 1609/239=34...(9) HB3 LEU 96 - QE TYR 52 far 2 60 3 - 3.2-6.0 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 4.8-7.1 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.1-8.7 QQG VAL 104 - QE TYR 52 far 0 85 0 - 6.0-6.8 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 6.2-8.9 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 2.1-3.4 250/2.2=59, 3974=58, 1753/240=44, 2131/230=34...(16) HG LEU 65 - QE TYR 52 far 0 100 0 - 8.0-9.3 Violated in 1 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 3.8-4.6 2.1/240=92, 251/2.2=78, 1754/238=65, ~252=65...(15) Violated in 6 structures by 0.01 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QE TYR 52 OK 97 100 98 100 2.3-3.1 252/2.2=73, 3346=62, 1753/238=50, 2.1/239=46...(18) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 1.8-3.5 1.8/40=86, 2.3/243=61, 228/2.2=55, 3327/252=46...(16) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.2-8.8 QD ARG 103 - QD TYR 52 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + QD TYR 52 OK 99 100 100 99 3.1-3.9 2.3/40=65, 2.3/241=54, 3385/249=41, 231/2.2=38...(15) QG GLU 54 + QD TYR 52 OK 21 83 28 94 2.9-5.8 2190/2.2=41, 2191=32, 3.3/2184=30, ~2193=22...(13) HB VAL 119 - QD TYR 52 far 0 93 0 - 5.2-6.8 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 6.0-6.8 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.6-9.5 Violated in 7 structures by 0.07 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 61 + QD TYR 52 OK 92 96 100 96 1.9-2.4 233/2.2=56, 1665=48, 266/60=30, 1605/42=25...(13) HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.3-8.8 HG LEU 122 - QD TYR 52 far 0 60 0 - 7.9-10.9 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 8.4-9.5 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.8-9.8 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 7 assignments used, quality = 0.66: HB3 PRO 58 + QD TYR 52 OK 44 89 50 98 4.0-5.3 2.3/42=58, ~230=39, ~46=37, 2140/250=34...(12) HG3 PRO 97 + QD TYR 52 OK 39 99 40 100 4.0-4.7 2.3/40=73, 1.8/243=65, 2.3/241=61, ~228=30...(16) QB GLN 59 - QD TYR 52 far 0 87 0 - 7.3-7.9 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.6-9.3 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.2-9.5 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 9.8-11.4 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 9.9-11.9 Violated in 20 structures by 0.46 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 95 + QD TYR 52 OK 97 100 98 100 3.8-4.4 1713/2.1=70, 1723/60=50, 1727/62=45, 3311/252=45...(18) QG ARG 66 - QD TYR 52 far 0 87 0 - 9.0-10.9 Violated in 20 structures by 0.42 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 0 90 0 - 6.5-6.9 QB ALA 102 + QD TYR 52 far 0 100 0 - 9.0-9.8 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 9.8-11.8 Violated in 20 structures by 2.16 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.87: QG2 THR 56 + QD TYR 52 OK 87 100 88 100 3.9-6.0 236/2.2=78, 1768/244=77, 2078/2088=50, 894/870=28...(13) HB3 LEU 62 - QD TYR 52 far 2 68 3 - 5.3-8.3 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.1-9.3 Violated in 14 structures by 0.29 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.21: QD1 ILE 100 + QD TYR 52 OK 21 87 25 98 3.6-5.6 3485/2.2=47, 3486=47, 3472/252=43, 3385/243=40...(11) HB3 LEU 96 - QD TYR 52 far 12 78 15 - 2.9-5.4 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 4.5-5.8 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 6.3-8.3 QQG VAL 104 - QD TYR 52 far 0 68 0 - 6.3-7.1 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 7.0-8.2 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 7.1-10.0 Violated in 20 structures by 1.21 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.91: QG2 VAL 119 + QD TYR 52 OK 91 98 95 98 3.7-4.8 238/2.2=74, 1753/252=56, 1754/251=37, ~3975=28...(8) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.3-7.4 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 8.9-11.8 Violated in 19 structures by 0.33 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 4.0-4.8 2.1/252=92, 239/2.2=67, 1754/250=56, ~240=55...(12) Violated in 20 structures by 0.28 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QD TYR 52 OK 97 100 98 99 1.9-2.7 240/2.2=57, 1749/2.1=43, 2.1/251=43, 1751/40=39...(13) Violated in 0 structures by 0.00 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 97 + HE1 HIS 51 far 10 97 10 - 5.4-8.5 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 7.3-8.8 HD3 PRO 98 + HE1 HIS 51 far 0 63 0 - 7.4-11.4 Violated in 19 structures by 1.09 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.68: HB3 HIS 51 + HE1 HIS 51 OK 68 81 100 85 4.7-4.7 5.3=62, 2043/258=37, 784/7.6=21, 2054/7.5=18 Violated in 20 structures by 0.17 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.84: QG GLU 53 + HE1 HIS 51 OK 84 90 95 98 3.8-4.9 2.5/259=57, 2.5/260=52, 3.3/64=46, 2092=45...(7) HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 9.6-13.6 Violated in 20 structures by 0.27 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.53: HB2 GLU 53 + HE1 HIS 51 OK 53 78 70 97 2.7-6.1 2.5/258=74, 1.8/260=70, 3.0/64=59 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 6.2-8.0 QB ARG 123 - HE1 HIS 51 far 0 78 0 - 9.7-13.5 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 9.8-14.0 Violated in 12 structures by 0.65 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.83: HB3 GLU 53 + HE1 HIS 51 OK 83 99 85 99 2.4-6.2 1.8/259=84, 2.5/258=80, 3.0/64=65 Violated in 10 structures by 0.43 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.4 4.4=99, 1.8/263=82, ~81=48, 4.6/76=45...(11) HB2 PHE 47 - QE PHE 50 far 0 93 0 - 6.2-8.2 Violated in 15 structures by 0.01 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.87: QB TYR 52 + QE PHE 50 OK 87 87 100 100 2.1-3.9 2.1/60=78, 2.5/72=73, 2065=42, 1602/266=42...(13) Violated in 0 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=86, 1.8/261=72, 2011/272=46, ~81=44...(12) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.7-10.2 Violated in 20 structures by 0.17 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.95: HB2 GLN 64 + QE PHE 50 OK 95 99 100 96 2.0-3.5 275/2.2=62, ~276=45, 2330/71=42, 1.8/265=40...(8) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.8-10.1 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.6-10.2 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.7-9.7 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 8.7-10.5 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.95: HB3 GLN 64 + QE PHE 50 OK 81 98 85 97 2.4-5.0 1.8/264=73, 276/2.2=58, ~275=42, 7.1/271=15...(8) QG GLU 53 + QE PHE 50 OK 74 100 83 90 4.0-4.7 2088/60=37, 2093/797=34, 2084/72=33, 1607/266=29...(7) HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.6-7.7 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.6-7.9 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 5.7-7.7 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.7-11.9 QB GLN 71 - QE PHE 50 far 0 98 0 - 9.9-12.2 Violated in 4 structures by 0.07 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.8-2.3 2.1/71=57, 1667=56, 277/2.2=55, 244/60=47...(13) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.2-9.9 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.2-10.7 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 1.9-4.5 1723=89, 278/2.2=86, 246/60=49, 1712/271=45...(18) QG ARG 66 - QE PHE 50 far 0 71 0 - 6.8-7.9 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.2-9.7 QB ALA 43 - QE PHE 50 far 0 99 0 - 8.8-10.9 Violated in 16 structures by 0.27 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 7.6-8.9 Violated in 20 structures by 4.33 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 68 + QE PHE 50 OK 83 100 85 98 3.5-5.2 279/2.2=86, 2511=43, 2009/263=35, 2013/4.4=35...(7) Violated in 19 structures by 0.61 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.92: HG LEU 65 + QE PHE 50 OK 92 100 93 100 2.9-5.1 2.1/271=72, 2.1/272=70, 283/2.2=60, ~281=52...(11) QD2 LEU 68 - QE PHE 50 far 10 99 10 - 3.6-7.1 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.6-8.0 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 7.8-11.4 Violated in 4 structures by 0.15 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-3.1 284/2.2=79, 2.1/270=69, 2.1/272=68, 1598/266=55...(14) QD2 LEU 89 - QE PHE 50 far 0 85 0 - 6.6-9.6 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 7.6-9.9 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 2.9-3.7 281/2.2=87, 2.1/271=75, 2.1/270=73, ~284=51...(17) Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.5 2.5=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 4.5-6.6 QD ARG 46 - QD PHE 50 far 0 68 0 - 4.7-10.1 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.4 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 6.9-9.3 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.98: HB2 GLN 64 + QD PHE 50 OK 98 100 100 98 2.4-4.6 1.8/276=81, 264/2.2=75, ~265=27, 7.1/281=19...(7) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.7-9.3 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.2-11.3 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.8-11.1 Violated in 2 structures by 0.03 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.88: HB3 GLN 64 + QD PHE 50 OK 88 100 93 96 3.4-4.8 1.8/275=70, ~264=47, 265/2.2=33, 2464/279=26...(9) HB2 LEU 68 - QD PHE 50 far 0 68 0 - 4.8-6.5 QG GLU 53 - QD PHE 50 far 0 90 0 - 5.3-6.0 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.0-8.2 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.7-9.8 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.6-10.6 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.3-10.7 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.7-10.2 Violated in 12 structures by 0.44 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 3.6-4.2 266/2.2=76, 1598/284=44, ~71=39, ~2258=36...(12) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.5-8.1 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.1-9.3 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 8.2-9.9 Violated in 17 structures by 0.18 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 95 + QD PHE 50 OK 95 97 100 98 2.0-3.3 1722=60, 267/2.2=40, 1712/284=29, 1711/281=28...(17) QG ARG 46 - QD PHE 50 far 0 71 0 - 5.4-9.0 QG ARG 48 - QD PHE 50 far 0 100 0 - 6.5-7.9 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.7-9.6 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.9-12.7 Violated in 11 structures by 0.09 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 68 + QD PHE 50 OK 92 100 98 95 1.9-3.5 2510=64, 269/2.2=44, 2013/2.5=30, 2009/2.5=28...(8) Violated in 18 structures by 0.18 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.0-2.3 2403=65, 2.1/284=59, 272/2.2=46, 2.1/283=44...(18) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 65 + QD PHE 50 OK 97 100 98 100 2.8-4.0 2.1/281=70, 2.1/284=65, 270/2.2=52, ~271=32...(13) QD2 LEU 68 + QD PHE 50 OK 36 99 38 97 3.1-5.9 2.1/279=75, ~269=33, ~2013=26, ~2009=25...(10) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 6.8-10.2 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.0-9.0 Violated in 7 structures by 0.14 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.1-3.3 2.1/281=73, 2396=58, 271/2.2=56, 2.1/283=50...(16) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.8-8.8 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.6-9.3 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.6-10.4 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + HZ PHE 47 far 10 100 10 - 5.6-6.8 HA CYS 69 + HZ PHE 47 far 7 98 8 - 5.0-6.8 HD2 ARG 66 + HZ PHE 47 far 0 87 0 - 8.1-10.9 HB2 CYS 49 + HZ PHE 47 far 0 68 0 - 9.8-11.2 Violated in 20 structures by 0.69 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 6.7-9.1 Violated in 20 structures by 3.13 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 90 98 95 97 2.0-5.3 3.0/296=53, 3103=35, 1119/321=31, 1.8/290=29...(13) QB GLN 91 + HZ PHE 47 OK 89 93 100 96 1.8-2.2 2.5/295=50, 2.5/87=46, 3.4/85=38, 314/2.2=28...(11) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.95: HB VAL 88 + HZ PHE 47 OK 81 85 95 100 3.6-5.0 2.1/294=77, 2.1/293=77, 3.0/88=71, ~316=45...(13) HB2 LEU 87 + HZ PHE 47 OK 72 92 80 99 2.1-5.2 3.0/296=64, 1.8/3103=47, 4.4/321=37, 3.1/292=29...(12) Violated in 9 structures by 0.07 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 2.4-4.0 319/2.2=82, 2404/3.8=58, ~2397=47, 3140/88=41...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 5.4-10.1 Violated in 1 structures by 0.02 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 87 + HZ PHE 47 OK 73 76 98 99 1.8-4.3 2.1/296=76, 3.1/3103=39, 5.0/321=33, 318/2.2=32...(16) QD1 LEU 65 + HZ PHE 47 OK 71 98 73 100 3.7-5.4 2397/2.2=68, 2.1/291=68, ~319=48, ~2405=47...(14) QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.1-7.8 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.7-7.8 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.9-10.1 Violated in 1 structures by 0.01 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.74: QG1 VAL 88 + HZ PHE 47 OK 74 76 98 100 3.2-4.5 2.1/294=70, 3.2/88=60, ~316=39, 3.9/321=36...(16) QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.0-9.7 Violated in 20 structures by 0.34 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 88 + HZ PHE 47 OK 89 92 98 100 2.5-4.2 2.1/293=68, 3.2/88=60, 3164/2.2=42, 3165/3.8=38...(15) Violated in 1 structures by 0.02 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.57: HG3 GLN 91 + HZ PHE 47 OK 57 63 100 91 3.0-4.3 4.0/87=48, 1155/85=41, 2.5/288=40, 3216/291=30...(7) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.7-7.6 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 8.4-10.2 Violated in 3 structures by 0.01 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.79: HG LEU 87 + HZ PHE 47 OK 79 99 83 97 2.0-4.8 3099=62, 3.0/3103=36, 2.1/292=32, 1118/321=27...(14) QB ARG 48 - HZ PHE 47 far 0 85 0 - 5.3-6.8 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.9-9.1 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.1-8.5 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 7.3-9.5 QE MET 83 - HZ PHE 47 far 0 63 0 - 8.8-10.9 Violated in 15 structures by 0.48 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.4 2.4=100 HB2 PHE 50 + QD PHE 47 OK 37 81 70 65 3.4-5.0 2014/2404=29, 2013/306=19, 59/101=12, 2026/7.1=10...(7) QD ARG 46 - QD PHE 47 far 3 68 5 - 4.3-7.7 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.6 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.4-7.9 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 8.4-9.3 Violated in 20 structures by 5.20 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.7-10.9 Violated in 20 structures by 5.02 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.42: HB2 LEU 68 + QD PHE 47 OK 42 99 43 99 1.8-5.7 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=42...(16) HB3 GLN 64 - QD PHE 47 far 0 63 0 - 5.4-7.4 QB GLN 71 - QD PHE 47 far 0 63 0 - 6.1-7.6 QG GLU 90 - QD PHE 47 far 0 60 0 - 7.2-8.6 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.2-11.5 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.5-11.0 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.8-12.1 Violated in 14 structures by 1.13 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.5-4.7 315/2.2=77, 3.1/2404=68, 3.0/102=65, 3.1/2398=60...(19) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.7-10.6 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.0-9.6 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.4-10.0 Violated in 13 structures by 0.16 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.9-3.2 2404=88, 319/2.2=64, 2.1/2398=51, 3.1/302=42...(20) HG2 ARG 44 - QD PHE 47 poor 9 100 23 39 2.9-6.2 3.0/1837=25, 6.9/103=8, ~3237=6, ~1838=2 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.94: QD1 LEU 65 + QD PHE 47 OK 85 100 85 100 4.1-5.0 2398=82, 2.1/2404=75, 2397/2.2=67, 3.1/302=52...(17) QD1 LEU 87 + QD PHE 47 OK 58 89 83 79 3.0-5.5 318/2.2=31, 292/3.8=24, 6.6/3165=18, 6.6/2761=16...(8) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.5-6.8 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.8-7.5 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.8-9.5 Violated in 7 structures by 0.13 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + QD PHE 47 OK 97 100 98 100 1.6-4.6 2.1/306=69, 2530=57, 3.1/301=55, 2508/2.4=50...(22) HG LEU 65 + QD PHE 47 OK 78 98 80 100 3.3-5.0 2.1/2404=69, 2.1/2398=58, 3.0/302=49, ~319=41...(14) Violated in 4 structures by 0.05 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.8-3.9 3.1/301=55, 2.1/2530=51, 3.1/2523=40, 1975/101=39...(20) Violated in 3 structures by 0.02 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 + QD PHE 47 far 0 93 0 - 6.0-7.3 QB ALA 63 + QD PHE 47 far 0 63 0 - 8.0-8.9 QG ARG 74 + QD PHE 47 far 0 98 0 - 8.9-11.3 Violated in 20 structures by 2.50 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.89: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.4=100 HB3 PHE 92 + QE PHE 47 OK 37 100 40 92 4.8-6.0 4.0/425=39, 3233/2397=37, 2360/319=34, 3237/2310=23...(9) HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.3-9.4 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.95: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.4 4.4=98, ~101=45, 674/6.5=29, 742/6.7=25...(11) HB2 PHE 50 + QE PHE 47 OK 23 63 53 71 4.3-5.7 2014/319=35, 297/2.2=23, 1.8/312=18, 8.2/1994=15...(6) Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QE PHE 47 far 0 65 0 - 8.2-8.9 Violated in 20 structures by 4.12 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.75: HB3 CYS 69 + QE PHE 47 OK 75 93 83 98 2.3-5.0 1.8/312=57, 986/91=46, 2542/2.2=41, 2557/316=37...(13) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.7-8.9 Violated in 10 structures by 0.25 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.90: HB2 CYS 69 + QE PHE 47 OK 87 100 88 99 2.7-5.1 1.8/311=78, 2547/2.2=50, 984/91=48, 2561/316=43...(15) HB3 PHE 50 + QE PHE 47 OK 24 92 35 74 4.4-5.4 2370/319=44, 2010/2397=29, ~297=14, 1.8/309=13 HD3 ARG 44 - QE PHE 47 poor 20 98 20 - 3.5-8.0 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.8-11.6 Violated in 4 structures by 0.06 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.1-7.2 QB ALA 61 + QE PHE 47 far 0 87 0 - 6.7-7.7 QB ARG 46 + QE PHE 47 far 0 95 0 - 6.8-7.8 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 8.3-10.1 HB3 GLU 81 + QE PHE 47 far 0 63 0 - 9.8-12.5 Violated in 20 structures by 1.94 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 98 100 100 98 1.9-2.6 3.4/98=42, 3217/319=35, ~295=34, 288/2.2=32...(15) HB3 LEU 87 + QE PHE 47 OK 93 100 98 96 1.7-4.0 3103/2.2=43, ~296=32, ~3099=29, 3.1/318=24...(12) HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.8-3.5 302/2.2=63, 3.1/319=63, 3.1/2397=56, 3.0/317=37...(21) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.6-8.9 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 7.0-8.5 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 88 + QE PHE 47 OK 95 97 98 100 1.8-4.3 3164=65, 3165/2.2=61, 2.1/2762=56, 3.2/95=54...(22) Violated in 1 structures by 0.02 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.90: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.9-4.5 2.1/319=71, 2.1/2397=62, 3.0/315=53, ~2404=41...(16) QD2 LEU 68 + QE PHE 47 OK 54 95 58 100 2.6-6.2 2530/2.2=47, ~306=41, 2508/4.4=31, ~301=29...(23) QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.2-9.5 Violated in 4 structures by 0.05 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.0-4.1 2397=85, 2.1/319=75, 2398/2.2=60, 3.1/315=54...(22) QD1 LEU 87 + QE PHE 47 OK 75 76 100 99 2.2-4.5 ~296=42, ~3099=37, 292/2.2=33, 3.1/314=27...(22) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.5-7.0 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.0-9.3 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.7-2.8 2405=91, 2404/2.2=66, 2.1/2397=59, 291/2.2=55...(26) HG2 ARG 44 - QE PHE 47 far 10 100 10 - 3.6-8.1 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HD2 HIS 51 OK 97 100 100 98 3.2-5.2 784/4.0=62, 782/4.0=61, 5.8=43, 5.9/69=33...(9) H THR 56 - HD2 HIS 51 far 0 100 0 - 6.9-9.1 Violated in 7 structures by 0.25 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.8-4.0 3.0/88=84, 3.9/294=63, 3.9/293=63, 1118/296=46...(13) Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.2-3.3 137=86, 3.6/101=76, 742/2.4=73, 743/2.4=68...(12) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.85: HH2 TRP 72 + HE3 TRP 72 OK 85 97 100 88 4.3-4.3 4.3=55, 207/211=31, ~119=29, 205/3094=18...(9) QE PHE 47 - HE3 TRP 72 far 2 87 3 - 3.8-9.6 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.4-13.1 Violated in 20 structures by 0.77 A. Average quality of peak assignments : 0.853 Average number of used assignments : 1.146 Average rank of reference assignment: 1.005 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.64 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 7 2 9 H GLY 128 7.940 21 1 5 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 4 HB3 PRO 338 2.079 0 0 4 QG PRO 338 2.045 0 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.211 0 0 5 HA3 GLY 339 4.062 0 0 5 HA PRO 340 4.693 0 0 7 QB PRO 340 2.736 0 0 10 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 0 0 14 HA GLU 341 4.466 0 0 7 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 5 HG3 GLU 341 2.194 0 0 5 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 8 QB ALA 342 1.443 0 0 7 H ALA 343 7.858 0 0 7 HA ALA 343 4.047 0 0 6 QB ALA 343 1.609 0 0 8 H ARG 344 8.426 0 0 12 HA ARG 344 2.733 0 0 10 HB2 ARG 344 1.502 0 0 8 HB3 ARG 344 0.295 0 0 8 HG2 ARG 344 0.604 0 0 10 HG3 ARG 344 -0.750 0 0 10 HD2 ARG 344 3.183 0 0 7 HD3 ARG 344 2.608 0 0 7 HE ARG 344 8.632 0 0 4 H LEU 345 8.111 0 0 14 HA LEU 345 3.763 0 0 10 HB2 LEU 345 1.756 0 0 8 HB3 LEU 345 1.390 0 0 8 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 0 0 8 QD2 LEU 345 0.728 0 0 8 H ARG 346 7.543 0 0 10 HA ARG 346 3.980 0 0 5 QB ARG 346 1.924 0 0 6 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 6 H PHE 347 7.650 0 0 9 HA PHE 347 4.429 0 0 11 HB2 PHE 347 3.273 0 0 11 HB3 PHE 347 3.035 0 0 11 QD PHE 347 7.244 0 0 21 QE PHE 347 7.368 0 0 21 HZ PHE 347 7.180 0 0 15 H ARG 348 8.370 0 0 9 HA ARG 348 3.834 0 0 12 QB ARG 348 1.783 0 0 8 QG ARG 348 1.618 0 0 7 QD ARG 348 2.841 0 0 6 HE ARG 348 9.927 0 0 4 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 4 HB3 CYS 349 2.883 0 0 4 H PHE 350 6.894 0 0 8 HA PHE 350 4.141 0 0 5 HB2 PHE 350 3.259 0 0 9 HB3 PHE 350 2.614 0 0 9 QD PHE 350 7.023 0 0 11 QE PHE 350 7.291 0 0 12 H HIS 351 7.725 0 0 5 HA HIS 351 4.724 0 0 5 HB2 HIS 351 2.961 0 0 4 HB3 HIS 351 2.874 0 0 4 HD2 HIS 351 7.036 0 0 3 H TYR 352 8.296 0 0 5 HA TYR 352 4.101 0 0 7 QB TYR 352 2.784 0 0 11 QD TYR 352 6.816 0 0 16 QE TYR 352 6.541 0 0 25 H GLU 353 8.449 0 0 8 HA GLU 353 4.233 0 0 6 HB2 GLU 353 1.973 0 0 8 HB3 GLU 353 1.791 0 0 8 QG GLU 353 2.152 0 0 7 H GLU 354 8.438 0 0 7 HA GLU 354 3.831 0 0 8 QB GLU 354 2.017 0 0 7 QG GLU 354 2.264 0 0 5 H ALA 355 8.401 0 0 10 HA ALA 355 4.279 0 0 3 QB ALA 355 1.433 0 0 6 H THR 356 7.716 0 0 9 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 5 QG2 THR 356 1.283 0 0 15 H GLY 357 7.616 0 0 6 HA2 GLY 357 4.423 0 0 7 HA3 GLY 357 4.208 0 0 7 HA PRO 358 4.609 0 0 11 HB2 PRO 358 2.393 0 0 19 HB3 PRO 358 2.074 0 0 19 HG2 PRO 358 2.261 0 0 15 HG3 PRO 358 2.195 0 0 15 HD2 PRO 358 4.091 0 0 16 HD3 PRO 358 3.815 0 0 16 H GLN 359 8.491 0 0 16 HA GLN 359 3.955 0 0 12 QB GLN 359 2.109 0 0 5 HG2 GLN 359 2.502 0 0 6 HG3 GLN 359 2.449 0 0 6 HE21 GLN 359 7.618 0 0 10 HE22 GLN 359 6.913 0 0 10 H GLU 360 8.578 0 0 7 HA GLU 360 4.223 0 0 8 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 0 0 7 HG2 GLU 360 2.406 0 0 9 HG3 GLU 360 2.354 0 0 9 H ALA 361 7.789 0 0 11 HA ALA 361 4.316 0 0 6 QB ALA 361 1.893 0 0 16 H LEU 362 8.120 0 0 10 HA LEU 362 3.781 0 0 14 HB2 LEU 362 1.753 0 0 8 HB3 LEU 362 1.314 0 0 8 HG LEU 362 1.393 0 0 12 QD1 LEU 362 0.481 0 0 28 QD2 LEU 362 0.286 0 0 28 H ALA 363 7.728 0 0 8 HA ALA 363 4.101 0 0 6 QB ALA 363 1.549 0 0 4 H GLN 364 8.129 0 0 9 HA GLN 364 4.120 0 0 10 HB2 GLN 364 2.283 0 0 7 HB3 GLN 364 2.140 0 0 7 HG2 GLN 364 2.726 0 0 10 HG3 GLN 364 2.482 0 0 10 HE21 GLN 364 7.652 0 0 5 HE22 GLN 364 6.870 0 0 5 H LEU 365 8.628 0 0 14 HA LEU 365 3.917 0 0 12 HB2 LEU 365 1.946 0 0 15 HB3 LEU 365 1.349 0 0 15 HG LEU 365 0.976 0 0 8 QD1 LEU 365 0.752 0 0 31 QD2 LEU 365 0.598 0 0 31 H ARG 366 8.675 0 0 10 HA ARG 366 3.800 0 0 10 QB ARG 366 1.861 0 0 10 QG ARG 366 1.591 0 0 9 HD2 ARG 366 3.089 0 0 4 HD3 ARG 366 3.038 0 0 4 H GLU 367 7.387 0 0 10 HA GLU 367 4.212 0 0 7 QB GLU 367 2.121 0 0 7 HG2 GLU 367 2.374 0 0 9 HG3 GLU 367 2.254 0 0 9 H LEU 368 8.514 0 0 13 HA LEU 368 4.067 0 0 15 HB2 LEU 368 2.162 0 0 9 HB3 LEU 368 1.515 0 0 9 HG LEU 368 2.039 0 0 8 QD1 LEU 368 1.047 0 0 15 QD2 LEU 368 0.967 0 0 15 H CYS 369 8.588 0 0 11 HA CYS 369 3.116 0 0 4 HB2 CYS 369 2.601 0 0 11 HB3 CYS 369 2.508 0 0 11 H ARG 370 7.962 0 0 10 HA ARG 370 3.616 0 0 13 QB ARG 370 1.978 0 0 9 HG2 ARG 370 1.745 0 0 6 HG3 ARG 370 1.528 0 0 6 HD2 ARG 370 3.228 0 0 4 HD3 ARG 370 3.164 0 0 4 H GLN 371 8.308 0 0 9 HA GLN 371 3.978 0 0 6 QB GLN 371 2.140 0 0 7 HG2 GLN 371 2.706 0 0 7 HG3 GLN 371 2.449 0 0 7 HE21 GLN 371 7.863 0 0 6 HE22 GLN 371 6.725 0 0 6 H TRP 372 7.345 0 0 8 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 10 HB3 TRP 372 2.763 0 0 10 HD1 TRP 372 7.177 0 0 6 HE3 TRP 372 7.113 0 0 3 HE1 TRP 372 10.324 0 0 4 HZ3 TRP 372 7.099 0 0 2 HZ2 TRP 372 7.364 0 0 6 HH2 TRP 372 7.397 0 0 7 H LEU 373 7.992 0 0 13 HA LEU 373 3.235 0 0 7 HB2 LEU 373 1.257 0 0 12 HB3 LEU 373 0.972 0 0 12 HG LEU 373 0.790 0 0 6 QD1 LEU 373 0.281 0 0 26 QD2 LEU 373 -0.640 0 0 26 H ARG 374 8.350 0 0 11 HA ARG 374 4.132 0 0 7 HB2 ARG 374 1.921 0 0 7 HB3 ARG 374 1.798 0 0 7 QG ARG 374 1.586 0 0 5 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 6 QB PRO 375 2.088 0 0 12 QG PRO 375 1.986 0 0 10 HD2 PRO 375 3.999 0 0 4 HD3 PRO 375 3.178 0 0 4 H GLU 376 9.829 0 0 11 HA GLU 376 4.193 0 0 5 QB GLU 376 1.990 0 0 7 HG2 GLU 376 2.387 0 0 7 HG3 GLU 376 2.284 0 0 7 H VAL 377 7.781 0 0 12 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 7 QG1 VAL 377 0.901 0 0 13 QG2 VAL 377 0.884 0 0 13 H ARG 378 8.027 0 0 12 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 13 HB3 ARG 378 1.528 0 0 13 HG2 ARG 378 1.769 0 0 10 HG3 ARG 378 1.479 0 0 10 HD2 ARG 378 3.063 0 0 5 HD3 ARG 378 2.772 0 0 5 H SER 379 8.542 0 0 8 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 0 0 8 HB3 SER 379 3.996 0 0 8 H LYS 380 9.093 0 0 13 HA LYS 380 3.790 0 0 10 HB2 LYS 380 1.873 0 0 12 HB3 LYS 380 1.498 0 0 12 HG2 LYS 380 1.622 0 0 9 HG3 LYS 380 1.168 0 0 9 QD LYS 380 1.742 0 0 8 HE2 LYS 380 3.081 0 0 11 HE3 LYS 380 2.984 0 0 11 H GLU 381 8.707 0 0 16 HA GLU 381 3.833 0 0 8 HB2 GLU 381 2.013 0 0 6 HB3 GLU 381 1.939 0 0 6 HG2 GLU 381 2.417 0 0 6 HG3 GLU 381 2.220 0 0 6 H GLN 382 7.849 0 0 12 HA GLN 382 3.952 0 0 7 QB GLN 382 1.998 0 0 7 QG GLN 382 2.445 0 0 6 H MET 383 8.241 0 0 9 HA MET 383 3.662 0 0 8 HB2 MET 383 2.220 0 0 12 HB3 MET 383 1.664 0 0 12 HG2 MET 383 2.595 0 0 9 HG3 MET 383 2.149 0 0 9 QE MET 383 1.774 0 0 20 H LEU 384 8.048 0 0 13 HA LEU 384 3.763 0 0 15 QB LEU 384 1.756 0 0 17 HG LEU 384 1.819 0 0 6 QD1 LEU 384 0.738 0 0 27 H GLU 385 7.872 0 0 10 HA GLU 385 4.073 0 0 13 QB GLU 385 2.122 0 0 10 HG2 GLU 385 2.390 0 0 8 HG3 GLU 385 2.259 0 0 8 H LEU 386 7.190 0 0 14 HA LEU 386 4.190 0 0 9 HB2 LEU 386 1.765 0 0 9 HB3 LEU 386 1.338 0 0 9 HG LEU 386 1.806 0 0 9 QD1 LEU 386 0.667 0 0 20 QD2 LEU 386 0.888 0 0 20 H LEU 387 7.569 0 0 15 HA LEU 387 4.495 0 0 8 HB2 LEU 387 2.327 0 0 8 HB3 LEU 387 1.690 0 0 8 HG LEU 387 1.809 0 0 10 QD1 LEU 387 0.738 0 0 27 QD2 LEU 387 0.999 0 0 27 H VAL 388 8.961 0 0 13 HA VAL 388 3.716 0 0 16 HB VAL 388 2.323 0 0 11 QG1 VAL 388 0.905 0 0 32 QG2 VAL 388 1.112 0 0 32 H LEU 389 8.509 0 0 14 HA LEU 389 3.935 0 0 20 HB2 LEU 389 2.266 0 0 13 HB3 LEU 389 1.333 0 0 13 HG LEU 389 1.732 0 0 8 QD1 LEU 389 0.814 0 0 26 QD2 LEU 389 0.736 0 0 26 H GLU 390 7.747 0 0 11 HA GLU 390 4.037 0 0 4 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 3 H GLN 391 7.918 0 0 8 HA GLN 391 3.969 0 0 10 QB GLN 391 1.685 0 0 11 HG2 GLN 391 1.838 0 0 13 HG3 GLN 391 1.279 0 0 13 HE21 GLN 391 6.673 0 0 6 HE22 GLN 391 6.443 0 0 6 H PHE 392 9.154 0 0 12 HA PHE 392 3.992 0 0 8 HB2 PHE 392 3.102 0 0 16 HB3 PHE 392 3.051 0 0 16 QD PHE 392 6.917 0 0 20 QE PHE 392 7.048 0 0 20 HZ PHE 392 6.891 0 0 13 H LEU 393 8.134 0 0 15 HA LEU 393 3.752 0 0 13 HB2 LEU 393 1.930 0 0 9 HB3 LEU 393 1.369 0 0 9 HG LEU 393 1.996 0 0 13 QD1 LEU 393 0.933 0 0 21 QD2 LEU 393 0.796 0 0 21 H GLY 394 7.775 0 0 8 HA2 GLY 394 3.788 0 0 6 HA3 GLY 394 3.757 0 0 6 H ALA 395 7.614 0 0 6 HA ALA 395 4.497 0 0 3 QB ALA 395 1.612 0 0 10 H LEU 396 6.934 0 0 10 HA LEU 396 4.066 0 0 10 HB2 LEU 396 1.544 0 0 16 HB3 LEU 396 0.918 0 0 16 HG LEU 396 1.874 0 0 9 QD1 LEU 396 0.540 0 0 32 QD2 LEU 396 -0.073 0 0 32 HA PRO 397 4.765 0 0 4 HB2 PRO 397 2.582 0 0 13 HB3 PRO 397 2.034 0 0 13 HG2 PRO 397 2.284 0 0 14 HG3 PRO 397 2.099 0 0 14 HD2 PRO 397 3.818 0 0 17 HD3 PRO 397 3.236 0 0 17 HA PRO 398 4.161 0 0 10 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 0 0 8 HD2 PRO 398 3.897 0 0 11 HD3 PRO 398 3.835 0 0 11 H GLU 399 9.547 0 0 13 HA GLU 399 4.151 0 0 5 QB GLU 399 2.045 0 0 5 QG GLU 399 2.338 0 0 13 H ILE 400 7.361 0 0 14 HA ILE 400 4.010 0 0 12 HB ILE 400 1.815 0 0 15 QG2 ILE 400 0.898 0 0 15 HG12 ILE 400 1.577 0 0 14 HG13 ILE 400 1.165 0 0 14 QD1 ILE 400 0.878 0 0 19 H GLN 401 8.498 0 0 11 HA GLN 401 3.561 0 0 14 HB2 GLN 401 2.056 0 0 9 HB3 GLN 401 1.950 0 0 9 HG2 GLN 401 2.374 0 0 12 HG3 GLN 401 2.052 0 0 12 HE21 GLN 401 7.621 0 0 15 HE22 GLN 401 6.714 0 0 15 H ALA 402 8.082 0 0 8 HA ALA 402 4.132 0 0 5 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 0 0 10 HA ARG 403 4.182 0 0 7 HB2 ARG 403 1.995 0 0 10 HB3 ARG 403 1.916 0 0 10 HG2 ARG 403 1.833 0 0 9 HG3 ARG 403 1.744 0 0 9 QD ARG 403 3.244 0 0 10 H VAL 404 7.966 0 0 11 HA VAL 404 3.797 0 0 11 HB VAL 404 1.965 0 0 7 QQG VAL 404 0.870 0 0 33 H GLN 405 8.577 0 0 7 HA GLN 405 3.973 0 0 9 QB GLN 405 2.094 0 0 8 QG GLN 405 2.400 0 0 6 HE21 GLN 405 7.257 0 0 5 HE22 GLN 405 6.696 0 0 5 H GLY 406 8.067 0 0 5 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 0 0 9 HA GLN 407 4.327 0 0 4 QB GLN 407 2.299 0 0 9 QG GLN 407 2.438 0 0 12 HE21 GLN 407 7.486 0 0 5 HE22 GLN 407 6.899 0 0 5 H ARG 408 8.017 0 0 13 HA ARG 408 4.315 0 0 9 HB2 ARG 408 1.764 0 0 5 HB3 ARG 408 1.710 0 0 5 QG ARG 408 1.528 0 0 6 HD2 ARG 408 3.271 0 0 7 HD3 ARG 408 3.145 0 0 7 HA PRO 409 4.462 0 0 4 HB2 PRO 409 1.990 0 0 16 HB3 PRO 409 1.886 0 0 16 HG2 PRO 409 2.105 0 0 17 HG3 PRO 409 1.749 0 0 17 HD2 PRO 409 3.661 0 0 11 HD3 PRO 409 3.599 0 0 11 H GLY 410 8.920 0 0 12 HA2 GLY 410 4.280 0 0 5 HA3 GLY 410 3.819 0 0 5 H SER 411 7.454 0 0 15 HA SER 411 5.020 0 0 10 HB2 SER 411 4.309 0 0 10 HB3 SER 411 3.993 0 0 10 HA PRO 412 3.979 0 0 12 HB2 PRO 412 2.097 0 0 19 HB3 PRO 412 1.908 0 0 19 HG2 PRO 412 2.536 0 0 13 HG3 PRO 412 1.822 0 0 13 HD2 PRO 412 4.133 0 0 18 HD3 PRO 412 3.806 0 0 18 H GLU 413 8.930 0 0 15 HA GLU 413 3.798 0 0 9 HB2 GLU 413 2.016 0 0 6 HB3 GLU 413 1.918 0 0 6 HG2 GLU 413 2.465 0 0 7 HG3 GLU 413 2.224 0 0 7 H GLU 414 7.829 0 0 11 HA GLU 414 4.087 0 0 7 QB GLU 414 2.113 0 0 11 HG2 GLU 414 2.390 0 0 8 HG3 GLU 414 2.270 0 0 8 H ALA 415 7.947 0 0 11 HA ALA 415 3.936 0 0 12 QB ALA 415 1.405 0 0 24 H ALA 416 8.507 0 0 9 HA ALA 416 3.924 0 0 14 QB ALA 416 1.247 0 0 16 H ALA 417 7.760 0 0 7 HA ALA 417 4.241 0 0 5 QB ALA 417 1.522 0 0 4 H LEU 418 7.833 0 0 11 HA LEU 418 4.192 0 0 8 HB2 LEU 418 2.120 0 0 8 HB3 LEU 418 1.466 0 0 8 HG LEU 418 1.934 0 0 10 QD1 LEU 418 0.930 0 0 23 QD2 LEU 418 0.913 0 0 23 H VAL 419 7.903 0 0 12 HA VAL 419 3.487 0 0 12 HB VAL 419 2.270 0 0 12 QG1 VAL 419 1.094 0 0 32 QG2 VAL 419 0.982 0 0 32 H ASP 420 8.391 0 0 11 HA ASP 420 4.562 0 0 12 HB2 ASP 420 2.804 0 0 9 HB3 ASP 420 2.719 0 0 9 H GLY 421 7.966 0 0 7 QA GLY 421 3.976 0 0 3 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 10 HB2 LEU 422 1.848 0 0 10 HB3 LEU 422 1.569 0 0 10 HG LEU 422 1.934 0 0 9 QD1 LEU 422 0.867 0 0 21 QD2 LEU 422 0.866 0 0 21 H ARG 423 7.804 0 0 10 HA ARG 423 4.326 0 0 7 QB ARG 423 1.973 0 0 7 HG2 ARG 423 1.822 0 0 9 HG3 ARG 423 1.753 0 0 9 QD ARG 423 3.322 0 0 10 H ARG 424 8.002 0 0 9 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 0 0 5 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 0 0 7 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 5 HB3 GLU 425 1.935 0 0 5 QG GLU 425 2.304 0 0 3 HA PRO 426 4.437 0 0 4 HB2 PRO 426 2.312 0 0 7 HB3 PRO 426 1.981 0 0 7 QG PRO 426 2.067 0 0 7 HD2 PRO 426 3.822 0 0 6 HD3 PRO 426 3.732 0 0 6 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 6 QA GLY 428 3.838 0 0 1 Peaks: selected : 5087 with assignment : 4724 without assignment : 363 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4224 with unique assignment : 3335 with short-range assignment |i-j|<=1: 2839 with medium-range assignment 1<|i-j|<5 : 695 with long-range assignment |i-j|>=5: 690 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 498 with compatible reference assignment : 632 with incompatible reference assignment : 2 with additional reference assignment : 1 with additional assignment : 3590